REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ied_1_B DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHAIGFMPQT DATA SEQUENCE GMGINPFFDA PYADVSKGIH ISAYSYASMA KALLPIMNPG GSIVGMDFDP DATA SEQUENCE SRAMPAYNWM TVAKSALESV NRFVAREAGK YGVRSNLVAA GPIRTLAMSA DATA SEQUENCE IVGGALGEEA GAQIQLLEEG WDQRAPIGWN MKDATPVAKT VCALLSDWLP DATA SEQUENCE ATTGDIIYAD GGAHTQLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.717 174.700 0.028 0.000 1.109 2 T CA 0.000 62.115 62.100 0.026 0.000 1.349 2 T CB 0.000 68.889 68.868 0.035 0.000 0.612 3 G N -0.226 108.594 108.800 0.033 0.000 2.612 3 G HA2 0.200 4.158 3.960 -0.003 0.000 0.686 3 G HA3 0.200 4.158 3.960 -0.003 0.000 0.686 3 G C 0.649 175.585 174.900 0.060 0.000 1.274 3 G CA 0.111 45.231 45.100 0.034 0.000 0.849 3 G HN 1.213 nan 8.290 nan 0.000 0.595 4 L N -0.820 120.442 121.223 0.065 0.000 2.079 4 L HA -0.008 4.330 4.340 -0.003 0.000 0.210 4 L C 2.033 178.979 176.870 0.127 0.000 1.081 4 L CA 1.482 56.391 54.840 0.114 0.000 0.752 4 L CB -0.214 41.900 42.059 0.092 0.000 0.896 4 L HN 0.468 nan 8.230 nan 0.000 0.433 5 L N -0.625 120.646 121.223 0.080 0.000 2.910 5 L HA 0.209 4.547 4.340 -0.003 0.000 0.252 5 L C -0.001 176.897 176.870 0.046 0.000 1.195 5 L CA -0.120 54.758 54.840 0.064 0.000 1.003 5 L CB -0.516 41.571 42.059 0.048 0.000 1.328 5 L HN 0.023 nan 8.230 nan 0.000 0.540 6 D N 0.173 120.603 120.400 0.051 0.000 2.586 6 D HA 0.312 4.950 4.640 -0.003 0.000 0.234 6 D C 1.538 177.855 176.300 0.028 0.000 1.132 6 D CA 1.799 55.821 54.000 0.037 0.000 0.860 6 D CB 0.539 41.364 40.800 0.042 0.000 1.159 6 D HN 0.412 nan 8.370 nan 0.000 0.490 7 G N 3.174 111.986 108.800 0.019 0.000 2.304 7 G HA2 -0.352 3.607 3.960 -0.003 0.000 0.252 7 G HA3 -0.352 3.607 3.960 -0.003 0.000 0.252 7 G C 0.377 175.284 174.900 0.011 0.000 1.014 7 G CA 0.414 45.522 45.100 0.014 0.000 0.619 7 G HN 0.586 nan 8.290 nan 0.000 0.525 8 K N 0.937 121.346 120.400 0.015 0.000 2.401 8 K HA 0.436 4.755 4.320 -0.003 0.000 0.278 8 K C 0.555 177.160 176.600 0.008 0.000 1.018 8 K CA -0.093 56.202 56.287 0.013 0.000 0.981 8 K CB 0.522 33.034 32.500 0.020 0.000 0.933 8 K HN 0.241 nan 8.250 nan 0.000 0.477 9 R N 3.287 123.790 120.500 0.005 0.000 2.198 9 R HA 0.345 4.684 4.340 -0.003 0.000 0.339 9 R C -0.554 175.747 176.300 0.002 0.000 1.020 9 R CA -0.285 55.816 56.100 0.002 0.000 0.864 9 R CB 0.415 30.714 30.300 -0.001 0.000 1.105 9 R HN 0.466 nan 8.270 nan 0.000 0.463 10 I N 4.158 124.729 120.570 0.003 0.000 2.466 10 I HA 0.255 4.424 4.170 -0.003 0.000 0.289 10 I C -0.536 175.584 176.117 0.005 0.000 1.026 10 I CA -0.799 60.505 61.300 0.007 0.000 1.078 10 I CB 2.067 40.076 38.000 0.014 0.000 1.249 10 I HN 0.391 nan 8.210 nan 0.000 0.429 11 L N 7.783 129.010 121.223 0.006 0.000 2.305 11 L HA 0.588 4.926 4.340 -0.003 0.000 0.281 11 L C -1.022 175.861 176.870 0.022 0.000 1.085 11 L CA -0.334 54.511 54.840 0.008 0.000 0.813 11 L CB 0.981 43.041 42.059 0.003 0.000 1.157 11 L HN 0.363 nan 8.230 nan 0.000 0.436 12 V N 4.542 124.468 119.914 0.021 0.000 2.409 12 V HA 0.408 4.526 4.120 -0.003 0.000 0.290 12 V C -0.032 176.080 176.094 0.030 0.000 1.017 12 V CA -0.443 61.876 62.300 0.031 0.000 0.841 12 V CB 1.487 33.323 31.823 0.022 0.000 1.003 12 V HN 0.907 nan 8.190 nan 0.000 0.426 13 S N 2.734 118.451 115.700 0.028 0.000 2.651 13 S HA 0.865 5.334 4.470 -0.003 0.000 0.291 13 S C 0.913 175.514 174.600 0.002 0.000 1.141 13 S CA 0.209 58.414 58.200 0.009 0.000 1.027 13 S CB 1.788 64.976 63.200 -0.019 0.000 1.043 13 S HN 2.023 nan 8.310 nan 0.000 0.530 14 G N 0.375 109.179 108.800 0.006 0.000 2.218 14 G HA2 -0.189 3.770 3.960 -0.003 0.000 0.216 14 G HA3 -0.189 3.770 3.960 -0.003 0.000 0.216 14 G C -0.035 174.899 174.900 0.057 0.000 0.994 14 G CA -0.261 44.846 45.100 0.013 0.000 0.637 14 G HN 0.800 nan 8.290 nan 0.000 0.505 15 I N 1.171 121.788 120.570 0.079 0.000 2.598 15 I HA 0.312 4.481 4.170 -0.003 0.000 0.284 15 I C 1.519 177.686 176.117 0.082 0.000 1.140 15 I CA 0.526 61.897 61.300 0.117 0.000 1.420 15 I CB 0.988 39.084 38.000 0.160 0.000 1.387 15 I HN 0.232 nan 8.210 nan 0.000 0.553 16 I N 3.725 124.336 120.570 0.067 0.000 4.398 16 I HA 0.093 4.261 4.170 -0.003 0.000 0.310 16 I C 0.232 176.349 176.117 0.001 0.000 1.232 16 I CA 0.621 61.943 61.300 0.036 0.000 1.312 16 I CB 0.802 38.819 38.000 0.028 0.000 1.347 16 I HN 0.612 nan 8.210 nan 0.000 0.454 17 T N -0.079 114.462 114.554 -0.022 0.000 2.901 17 T HA 0.232 4.580 4.350 -0.003 0.000 0.293 17 T C -0.190 174.343 174.700 -0.277 0.000 1.084 17 T CA -0.441 61.591 62.100 -0.113 0.000 1.008 17 T CB 1.482 70.300 68.868 -0.083 0.000 1.170 17 T HN 0.134 nan 8.240 nan 0.000 0.509 18 D N -0.002 120.047 120.400 -0.584 0.000 2.338 18 D HA -0.024 4.614 4.640 -0.003 0.000 0.239 18 D C 1.334 177.128 176.300 -0.843 0.000 1.095 18 D CA 0.136 53.234 54.000 -1.502 0.000 0.888 18 D CB -0.248 39.736 40.800 -1.360 0.000 0.899 18 D HN 0.480 nan 8.370 nan 0.000 0.525 19 S N -1.999 113.561 115.700 -0.233 0.000 2.632 19 S HA 0.144 4.612 4.470 -0.003 0.000 0.237 19 S C 0.753 175.515 174.600 0.269 0.000 1.037 19 S CA -0.553 57.739 58.200 0.153 0.000 1.009 19 S CB 0.074 63.322 63.200 0.080 0.000 0.974 19 S HN 0.005 nan 8.310 nan 0.000 0.544 20 S N 1.858 117.665 115.700 0.179 0.000 2.571 20 S HA 0.132 4.600 4.470 -0.003 0.000 0.298 20 S C 1.387 176.192 174.600 0.340 0.000 1.280 20 S CA -0.057 58.270 58.200 0.211 0.000 1.052 20 S CB -0.064 63.249 63.200 0.189 0.000 0.799 20 S HN 0.446 nan 8.310 nan 0.000 0.501 21 I N 2.918 123.617 120.570 0.216 0.000 2.151 21 I HA -0.298 3.870 4.170 -0.003 0.000 0.243 21 I C 2.450 178.702 176.117 0.224 0.000 1.080 21 I CA 1.752 63.172 61.300 0.201 0.000 1.339 21 I CB -0.487 37.589 38.000 0.127 0.000 1.039 21 I HN 0.806 nan 8.210 nan 0.000 0.409 22 A N 0.216 123.145 122.820 0.182 0.000 1.978 22 A HA -0.266 4.052 4.320 -0.003 0.000 0.220 22 A C 2.242 179.915 177.584 0.149 0.000 1.170 22 A CA 1.592 53.715 52.037 0.143 0.000 0.636 22 A CB -0.992 18.075 19.000 0.111 0.000 0.810 22 A HN 0.507 nan 8.150 nan 0.000 0.448 23 F N 0.280 120.267 119.950 0.061 0.000 2.113 23 F HA -0.184 4.341 4.527 -0.003 0.000 0.297 23 F C 2.485 178.240 175.800 -0.076 0.000 1.103 23 F CA 2.128 60.112 58.000 -0.026 0.000 1.248 23 F CB -0.342 38.609 39.000 -0.082 0.000 0.999 23 F HN 0.382 nan 8.300 nan 0.000 0.475 24 H N 0.310 119.432 119.070 0.087 0.000 2.387 24 H HA -0.121 4.434 4.556 -0.002 0.000 0.299 24 H C 2.431 177.721 175.328 -0.065 0.000 1.090 24 H CA 2.030 58.068 56.048 -0.016 0.000 1.332 24 H CB -0.467 29.349 29.762 0.090 0.000 1.386 24 H HN 0.352 nan 8.280 nan 0.000 0.516 25 I N 0.962 121.599 120.570 0.112 0.000 2.163 25 I HA -0.266 3.902 4.170 -0.003 0.000 0.243 25 I C 2.940 179.037 176.117 -0.032 0.000 1.085 25 I CA 1.059 62.388 61.300 0.047 0.000 1.347 25 I CB -0.376 37.666 38.000 0.071 0.000 1.044 25 I HN 0.161 nan 8.210 nan 0.000 0.408 26 A N 0.666 123.428 122.820 -0.096 0.000 1.865 26 A HA -0.253 4.066 4.320 -0.003 0.000 0.217 26 A C 2.474 179.922 177.584 -0.226 0.000 1.191 26 A CA 1.712 53.656 52.037 -0.155 0.000 0.623 26 A CB -0.711 18.178 19.000 -0.186 0.000 0.826 26 A HN 0.296 nan 8.150 nan 0.000 0.444 27 R N -0.421 119.843 120.500 -0.393 0.000 2.122 27 R HA -0.170 4.169 4.340 -0.003 0.000 0.236 27 R C 2.091 178.299 176.300 -0.154 0.000 1.129 27 R CA 2.306 58.196 56.100 -0.351 0.000 0.925 27 R CB -0.804 29.214 30.300 -0.471 0.000 0.850 27 R HN 0.360 nan 8.270 nan 0.000 0.431 28 V N 0.987 120.849 119.914 -0.088 0.000 2.380 28 V HA -0.287 3.832 4.120 -0.003 0.000 0.251 28 V C 2.530 178.609 176.094 -0.024 0.000 1.063 28 V CA 1.973 64.256 62.300 -0.027 0.000 1.055 28 V CB -0.949 30.883 31.823 0.015 0.000 0.657 28 V HN 0.528 nan 8.190 nan 0.000 0.455 29 A N -0.684 122.117 122.820 -0.032 0.000 1.877 29 A HA -0.278 4.041 4.320 -0.003 0.000 0.216 29 A C 2.220 179.791 177.584 -0.023 0.000 1.186 29 A CA 1.947 53.974 52.037 -0.016 0.000 0.620 29 A CB -0.505 18.487 19.000 -0.013 0.000 0.822 29 A HN 0.612 nan 8.150 nan 0.000 0.443 30 Q N -0.644 119.127 119.800 -0.048 0.000 2.096 30 Q HA -0.232 4.106 4.340 -0.003 0.000 0.204 30 Q C 2.019 178.001 176.000 -0.031 0.000 0.982 30 Q CA 1.720 57.497 55.803 -0.044 0.000 0.850 30 Q CB -0.246 28.451 28.738 -0.068 0.000 0.901 30 Q HN 0.774 nan 8.270 nan 0.000 0.422 31 E N 0.319 120.498 120.200 -0.036 0.000 2.118 31 E HA -0.184 4.165 4.350 -0.003 0.000 0.195 31 E C 1.687 178.283 176.600 -0.007 0.000 0.992 31 E CA 0.781 57.169 56.400 -0.020 0.000 0.804 31 E CB 0.143 29.831 29.700 -0.020 0.000 0.741 31 E HN 0.223 nan 8.360 nan 0.000 0.458 32 Q N -0.843 118.956 119.800 -0.001 0.000 2.415 32 Q HA 0.064 4.402 4.340 -0.003 0.000 0.206 32 Q C 1.031 177.041 176.000 0.017 0.000 0.946 32 Q CA 0.782 56.593 55.803 0.013 0.000 0.951 32 Q CB 0.976 29.729 28.738 0.025 0.000 1.026 32 Q HN 0.445 nan 8.270 nan 0.000 0.510 33 G N -0.078 108.726 108.800 0.007 0.000 2.175 33 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.244 33 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.244 33 G C 0.403 175.308 174.900 0.008 0.000 0.982 33 G CA 0.087 45.192 45.100 0.009 0.000 0.641 33 G HN 0.606 nan 8.290 nan 0.000 0.527 34 A N -0.143 122.680 122.820 0.006 0.000 2.425 34 A HA 0.627 4.946 4.320 -0.003 0.000 0.242 34 A C 0.505 178.087 177.584 -0.004 0.000 1.077 34 A CA 0.376 52.416 52.037 0.005 0.000 0.781 34 A CB 0.323 19.327 19.000 0.007 0.000 1.020 34 A HN 0.463 nan 8.150 nan 0.000 0.494 35 Q N 0.878 120.676 119.800 -0.002 0.000 2.325 35 Q HA 0.515 4.854 4.340 -0.003 0.000 0.262 35 Q C -1.133 174.862 176.000 -0.008 0.000 0.968 35 Q CA -0.181 55.619 55.803 -0.006 0.000 0.877 35 Q CB 1.516 30.252 28.738 -0.003 0.000 1.253 35 Q HN 0.656 nan 8.270 nan 0.000 0.448 36 L N 1.910 123.126 121.223 -0.013 0.000 2.334 36 L HA 0.656 4.995 4.340 -0.003 0.000 0.272 36 L C -0.351 176.513 176.870 -0.010 0.000 1.020 36 L CA -1.173 53.660 54.840 -0.012 0.000 0.812 36 L CB 1.687 43.733 42.059 -0.022 0.000 1.264 36 L HN 0.250 nan 8.230 nan 0.000 0.439 37 V N 3.424 123.334 119.914 -0.006 0.000 2.444 37 V HA 0.426 4.544 4.120 -0.003 0.000 0.294 37 V C 0.043 176.136 176.094 -0.001 0.000 1.022 37 V CA -0.452 61.845 62.300 -0.006 0.000 0.850 37 V CB 1.821 33.639 31.823 -0.008 0.000 0.992 37 V HN 0.500 nan 8.190 nan 0.000 0.426 38 L N 4.479 125.703 121.223 0.002 0.000 2.360 38 L HA 0.806 5.144 4.340 -0.003 0.000 0.271 38 L C 0.487 177.363 176.870 0.011 0.000 1.057 38 L CA -0.238 54.609 54.840 0.012 0.000 0.803 38 L CB 2.049 44.120 42.059 0.019 0.000 1.207 38 L HN 0.819 nan 8.230 nan 0.000 0.445 39 T N -1.238 113.328 114.554 0.020 0.000 2.906 39 T HA 0.867 5.215 4.350 -0.003 0.000 0.295 39 T C -0.404 174.318 174.700 0.038 0.000 1.075 39 T CA -0.719 61.394 62.100 0.021 0.000 1.005 39 T CB 2.282 71.164 68.868 0.022 0.000 1.136 39 T HN 0.836 nan 8.240 nan 0.000 0.498 40 G N 0.682 109.510 108.800 0.046 0.000 2.720 40 G HA2 0.529 4.488 3.960 -0.003 0.000 0.295 40 G HA3 0.529 4.488 3.960 -0.003 0.000 0.295 40 G C -1.245 173.719 174.900 0.106 0.000 1.437 40 G CA -1.011 44.137 45.100 0.080 0.000 0.886 40 G HN 0.952 nan 8.290 nan 0.000 0.509 41 F N 1.543 121.490 119.950 -0.005 0.000 2.553 41 F HA 0.204 4.730 4.527 -0.003 0.000 0.356 41 F C 1.338 177.156 175.800 0.029 0.000 1.142 41 F CA 0.511 58.511 58.000 -0.000 0.000 1.322 41 F CB 0.648 39.608 39.000 -0.067 0.000 1.126 41 F HN 0.612 nan 8.300 nan 0.000 0.599 42 D N 1.705 121.510 120.400 -0.991 0.000 7.559 42 D HA -0.296 4.343 4.640 -0.003 0.000 0.170 42 D C 0.614 176.591 176.300 -0.538 0.000 2.274 42 D CA 1.475 54.905 54.000 -0.950 0.000 0.663 42 D CB -0.215 39.627 40.800 -1.597 0.000 0.496 42 D HN 0.379 nan 8.370 nan 0.000 0.849 43 R N 0.330 120.623 120.500 -0.344 0.000 4.017 43 R HA 0.193 4.531 4.340 -0.003 0.000 0.272 43 R C 1.267 177.545 176.300 -0.035 0.000 1.516 43 R CA -0.252 55.807 56.100 -0.067 0.000 1.519 43 R CB -0.465 29.909 30.300 0.123 0.000 1.422 43 R HN 0.220 nan 8.270 nan 0.000 0.719 44 L N -0.573 120.608 121.223 -0.070 0.000 2.291 44 L HA 0.055 4.394 4.340 -0.003 0.000 0.214 44 L C 1.419 178.275 176.870 -0.023 0.000 1.120 44 L CA 1.576 56.392 54.840 -0.039 0.000 0.799 44 L CB 0.136 42.160 42.059 -0.057 0.000 0.925 44 L HN 0.049 nan 8.230 nan 0.000 0.446 45 R N -0.526 119.957 120.500 -0.029 0.000 2.119 45 R HA 0.074 4.412 4.340 -0.003 0.000 0.222 45 R C 2.055 178.354 176.300 -0.002 0.000 1.088 45 R CA 1.286 57.376 56.100 -0.016 0.000 0.984 45 R CB -0.684 29.604 30.300 -0.020 0.000 0.884 45 R HN 0.372 nan 8.270 nan 0.000 0.447 46 L N -0.243 120.985 121.223 0.008 0.000 2.072 46 L HA -0.024 4.315 4.340 -0.003 0.000 0.205 46 L C 1.521 178.403 176.870 0.020 0.000 1.079 46 L CA 1.334 56.186 54.840 0.020 0.000 0.752 46 L CB -0.114 41.970 42.059 0.041 0.000 0.906 46 L HN 0.076 nan 8.230 nan 0.000 0.436 47 I N -0.832 119.754 120.570 0.027 0.000 2.493 47 I HA -0.262 3.906 4.170 -0.003 0.000 0.254 47 I C 2.430 178.563 176.117 0.026 0.000 1.160 47 I CA 0.903 62.222 61.300 0.032 0.000 1.445 47 I CB -0.352 37.677 38.000 0.047 0.000 1.086 47 I HN 0.343 nan 8.210 nan 0.000 0.433 48 Q N 0.487 120.297 119.800 0.016 0.000 2.029 48 Q HA -0.316 4.023 4.340 -0.003 0.000 0.209 48 Q C 2.426 178.432 176.000 0.010 0.000 0.999 48 Q CA 2.401 58.211 55.803 0.012 0.000 0.857 48 Q CB -0.205 28.534 28.738 0.002 0.000 0.926 48 Q HN 0.379 nan 8.270 nan 0.000 0.415 49 R N 0.104 120.605 120.500 0.003 0.000 2.091 49 R HA -0.144 4.194 4.340 -0.003 0.000 0.238 49 R C 1.490 177.782 176.300 -0.012 0.000 1.136 49 R CA 1.890 57.987 56.100 -0.005 0.000 0.959 49 R CB -0.247 30.047 30.300 -0.009 0.000 0.856 49 R HN 0.405 nan 8.270 nan 0.000 0.437 50 I N 0.174 120.734 120.570 -0.015 0.000 3.861 50 I HA 0.115 4.284 4.170 -0.003 0.000 0.329 50 I C 0.524 176.610 176.117 -0.050 0.000 1.321 50 I CA 0.342 61.611 61.300 -0.052 0.000 1.126 50 I CB 0.585 38.549 38.000 -0.061 0.000 1.018 50 I HN 0.210 nan 8.210 nan 0.000 0.407 51 T N -5.042 109.532 114.554 0.033 0.000 3.403 51 T HA 0.147 4.495 4.350 -0.003 0.000 0.308 51 T C 0.565 175.345 174.700 0.133 0.000 0.952 51 T CA -0.390 61.801 62.100 0.152 0.000 0.970 51 T CB -0.285 68.699 68.868 0.194 0.000 1.189 51 T HN 0.075 nan 8.240 nan 0.000 0.528 52 D N 2.242 122.684 120.400 0.070 0.000 2.348 52 D HA 0.065 4.703 4.640 -0.003 0.000 0.248 52 D C 1.432 177.777 176.300 0.075 0.000 1.142 52 D CA 0.282 54.316 54.000 0.056 0.000 0.904 52 D CB 0.296 41.112 40.800 0.028 0.000 0.901 52 D HN 0.621 nan 8.370 nan 0.000 0.523 53 R N -0.461 120.125 120.500 0.144 0.000 2.437 53 R HA 0.226 4.564 4.340 -0.003 0.000 0.257 53 R C 0.760 177.203 176.300 0.237 0.000 0.927 53 R CA -0.263 55.949 56.100 0.187 0.000 1.078 53 R CB 0.798 31.205 30.300 0.179 0.000 1.161 53 R HN 0.030 nan 8.270 nan 0.000 0.529 54 L N 2.293 123.610 121.223 0.156 0.000 2.452 54 L HA 0.119 4.457 4.340 -0.003 0.000 0.267 54 L C -1.196 175.657 176.870 -0.029 0.000 1.188 54 L CA -1.560 53.250 54.840 -0.049 0.000 0.821 54 L CB 0.478 42.477 42.059 -0.101 0.000 1.102 54 L HN -0.201 nan 8.230 nan 0.000 0.470 55 P HA -0.091 nan 4.420 nan 0.000 0.218 55 P C -0.354 176.934 177.300 -0.021 0.000 1.148 55 P CA 0.933 64.014 63.100 -0.032 0.000 0.822 55 P CB 0.263 31.937 31.700 -0.043 0.000 0.784 56 A N -1.297 121.506 122.820 -0.028 0.000 2.469 56 A HA 0.593 4.912 4.320 -0.003 0.000 0.299 56 A C -0.655 176.920 177.584 -0.014 0.000 1.098 56 A CA -0.775 51.251 52.037 -0.018 0.000 0.737 56 A CB 1.189 20.178 19.000 -0.019 0.000 1.312 56 A HN -0.084 nan 8.150 nan 0.000 0.414 57 K N 0.224 120.620 120.400 -0.007 0.000 2.180 57 K HA 0.748 5.067 4.320 -0.003 0.000 0.251 57 K C -0.247 176.348 176.600 -0.007 0.000 1.014 57 K CA 0.473 56.758 56.287 -0.003 0.000 0.913 57 K CB 0.714 33.214 32.500 -0.000 0.000 1.008 57 K HN 1.470 nan 8.250 nan 0.000 0.490 58 A N 1.243 124.060 122.820 -0.005 0.000 2.517 58 A HA 0.495 4.813 4.320 -0.003 0.000 0.297 58 A C -2.722 174.859 177.584 -0.005 0.000 1.050 58 A CA -1.515 50.518 52.037 -0.007 0.000 0.694 58 A CB 0.797 19.790 19.000 -0.011 0.000 1.277 58 A HN 0.699 nan 8.150 nan 0.000 0.400 59 P HA 0.292 nan 4.420 nan 0.000 0.267 59 P C -0.742 176.553 177.300 -0.009 0.000 1.200 59 P CA 0.044 63.138 63.100 -0.010 0.000 0.772 59 P CB 0.829 32.521 31.700 -0.013 0.000 0.855 60 L N 2.875 124.091 121.223 -0.012 0.000 2.365 60 L HA 0.549 4.888 4.340 -0.003 0.000 0.273 60 L C -0.932 175.923 176.870 -0.024 0.000 1.000 60 L CA -0.996 53.838 54.840 -0.009 0.000 0.819 60 L CB 1.403 43.461 42.059 -0.002 0.000 1.284 60 L HN 0.287 nan 8.230 nan 0.000 0.418 61 L N 2.895 124.102 121.223 -0.026 0.000 2.371 61 L HA 0.478 4.816 4.340 -0.003 0.000 0.262 61 L C -0.691 176.145 176.870 -0.055 0.000 1.006 61 L CA -0.716 54.094 54.840 -0.049 0.000 0.818 61 L CB 2.495 44.527 42.059 -0.046 0.000 1.354 61 L HN 0.568 nan 8.230 nan 0.000 0.415 62 E N 1.894 122.030 120.200 -0.107 0.000 2.289 62 E HA 0.475 4.823 4.350 -0.003 0.000 0.278 62 E C -1.476 175.069 176.600 -0.091 0.000 1.032 62 E CA -0.444 55.880 56.400 -0.127 0.000 0.854 62 E CB 1.200 30.757 29.700 -0.238 0.000 1.046 62 E HN 0.324 nan 8.360 nan 0.000 0.409 63 L N 4.937 126.214 121.223 0.091 0.000 2.596 63 L HA 0.311 4.650 4.340 -0.003 0.000 0.265 63 L C -1.928 175.113 176.870 0.285 0.000 0.962 63 L CA -0.509 54.483 54.840 0.254 0.000 0.891 63 L CB 1.897 44.026 42.059 0.117 0.000 1.248 63 L HN 0.485 nan 8.230 nan 0.000 0.410 64 D N 3.199 123.785 120.400 0.310 0.000 2.373 64 D HA 0.243 4.881 4.640 -0.003 0.000 0.227 64 D C 1.196 177.513 176.300 0.028 0.000 1.091 64 D CA -0.084 53.992 54.000 0.127 0.000 0.840 64 D CB 1.681 42.456 40.800 -0.042 0.000 1.060 64 D HN 0.412 nan 8.370 nan 0.000 0.502 65 V N 2.171 122.111 119.914 0.044 0.000 2.867 65 V HA -0.190 3.928 4.120 -0.003 0.000 0.260 65 V C 1.378 177.440 176.094 -0.054 0.000 1.099 65 V CA 1.343 63.667 62.300 0.040 0.000 1.122 65 V CB -0.824 31.046 31.823 0.079 0.000 0.708 65 V HN 0.529 nan 8.190 nan 0.000 0.490 66 Q N 1.050 120.725 119.800 -0.208 0.000 2.444 66 Q HA 0.126 4.464 4.340 -0.003 0.000 0.206 66 Q C 0.623 176.579 176.000 -0.074 0.000 0.948 66 Q CA 0.228 55.825 55.803 -0.345 0.000 0.946 66 Q CB -0.143 28.355 28.738 -0.399 0.000 1.027 66 Q HN 0.676 nan 8.270 nan 0.000 0.513 67 N N 1.631 120.283 118.700 -0.080 0.000 2.457 67 N HA -0.014 4.725 4.740 -0.003 0.000 0.250 67 N C 0.341 175.873 175.510 0.037 0.000 0.982 67 N CA -0.068 52.927 53.050 -0.091 0.000 0.941 67 N CB 1.000 39.240 38.487 -0.412 0.000 1.120 67 N HN 0.209 nan 8.380 nan 0.000 0.505 68 E N 2.009 122.251 120.200 0.070 0.000 2.347 68 E HA -0.086 4.263 4.350 -0.003 0.000 0.196 68 E C 0.450 177.108 176.600 0.097 0.000 1.008 68 E CA 0.805 57.265 56.400 0.101 0.000 0.852 68 E CB 0.225 29.986 29.700 0.102 0.000 0.783 68 E HN 0.637 nan 8.360 nan 0.000 0.505 69 E N 0.629 120.892 120.200 0.106 0.000 2.033 69 E HA -0.128 4.220 4.350 -0.003 0.000 0.189 69 E C 1.839 178.537 176.600 0.162 0.000 0.979 69 E CA 0.801 57.274 56.400 0.121 0.000 0.802 69 E CB -0.114 29.666 29.700 0.132 0.000 0.763 69 E HN 0.356 nan 8.360 nan 0.000 0.449 70 H N 0.412 119.484 119.070 0.004 0.000 2.394 70 H HA -0.147 4.407 4.556 -0.003 0.000 0.297 70 H C 1.823 177.155 175.328 0.007 0.000 1.113 70 H CA 1.035 57.081 56.048 -0.004 0.000 1.277 70 H CB -0.016 29.742 29.762 -0.006 0.000 1.370 70 H HN 0.049 nan 8.280 nan 0.000 0.506 71 L N -0.337 120.980 121.223 0.156 0.000 2.131 71 L HA 0.077 4.415 4.340 -0.003 0.000 0.206 71 L C 2.485 179.388 176.870 0.055 0.000 1.087 71 L CA 1.568 56.464 54.840 0.093 0.000 0.767 71 L CB -1.363 40.757 42.059 0.101 0.000 0.917 71 L HN 0.274 nan 8.230 nan 0.000 0.441 72 A N -1.068 121.786 122.820 0.057 0.000 2.015 72 A HA -0.127 4.192 4.320 -0.003 0.000 0.219 72 A C 2.403 179.998 177.584 0.020 0.000 1.163 72 A CA 1.665 53.724 52.037 0.037 0.000 0.646 72 A CB -0.422 18.602 19.000 0.041 0.000 0.806 72 A HN 0.507 nan 8.150 nan 0.000 0.448 73 S N -1.323 114.386 115.700 0.015 0.000 2.511 73 S HA 0.174 4.643 4.470 -0.003 0.000 0.214 73 S C 1.735 176.321 174.600 -0.023 0.000 0.997 73 S CA 0.366 58.561 58.200 -0.010 0.000 0.908 73 S CB -0.434 62.750 63.200 -0.027 0.000 0.803 73 S HN 0.398 nan 8.310 nan 0.000 0.504 74 L N 1.597 122.812 121.223 -0.012 0.000 1.976 74 L HA -0.118 4.221 4.340 -0.003 0.000 0.223 74 L C 1.581 178.437 176.870 -0.024 0.000 1.081 74 L CA 1.567 56.396 54.840 -0.019 0.000 0.784 74 L CB -0.875 41.183 42.059 -0.002 0.000 0.896 74 L HN 0.551 nan 8.230 nan 0.000 0.438 75 A N -0.754 122.054 122.820 -0.020 0.000 2.438 75 A HA 0.422 4.741 4.320 -0.003 0.000 0.280 75 A C 0.752 178.326 177.584 -0.017 0.000 1.160 75 A CA 0.614 52.639 52.037 -0.021 0.000 0.821 75 A CB -0.034 18.952 19.000 -0.023 0.000 1.101 75 A HN 0.721 nan 8.150 nan 0.000 0.515 76 G N 2.605 111.394 108.800 -0.018 0.000 3.432 76 G HA2 -0.168 3.791 3.960 -0.003 0.000 0.188 76 G HA3 -0.168 3.791 3.960 -0.003 0.000 0.188 76 G C 1.086 175.972 174.900 -0.024 0.000 2.301 76 G CA 0.061 45.150 45.100 -0.018 0.000 1.337 76 G HN 0.588 nan 8.290 nan 0.000 0.406 77 R N 0.799 121.280 120.500 -0.032 0.000 2.148 77 R HA 0.244 4.582 4.340 -0.003 0.000 0.223 77 R C 2.426 178.707 176.300 -0.032 0.000 1.088 77 R CA 1.236 57.313 56.100 -0.038 0.000 0.985 77 R CB -0.167 30.099 30.300 -0.057 0.000 0.880 77 R HN 0.339 nan 8.270 nan 0.000 0.451 78 V N 0.698 120.595 119.914 -0.028 0.000 2.323 78 V HA -0.217 3.902 4.120 -0.003 0.000 0.244 78 V C 2.110 178.193 176.094 -0.019 0.000 1.041 78 V CA 2.175 64.461 62.300 -0.023 0.000 1.025 78 V CB -0.494 31.316 31.823 -0.022 0.000 0.656 78 V HN 0.355 nan 8.190 nan 0.000 0.451 79 T N -0.241 114.303 114.554 -0.017 0.000 2.635 79 T HA -0.262 4.087 4.350 -0.003 0.000 0.267 79 T C 1.769 176.461 174.700 -0.013 0.000 1.040 79 T CA 1.898 63.990 62.100 -0.013 0.000 1.156 79 T CB -0.371 68.491 68.868 -0.010 0.000 0.863 79 T HN 0.572 nan 8.240 nan 0.000 0.430 80 E N 1.044 121.234 120.200 -0.016 0.000 2.108 80 E HA -0.228 4.120 4.350 -0.003 0.000 0.203 80 E C 2.531 179.121 176.600 -0.016 0.000 1.022 80 E CA 1.322 57.712 56.400 -0.017 0.000 0.823 80 E CB -0.287 29.400 29.700 -0.022 0.000 0.744 80 E HN 0.542 nan 8.360 nan 0.000 0.456 81 A N 1.292 124.102 122.820 -0.018 0.000 1.897 81 A HA -0.115 4.203 4.320 -0.003 0.000 0.215 81 A C 2.216 179.792 177.584 -0.013 0.000 1.181 81 A CA 1.343 53.370 52.037 -0.017 0.000 0.620 81 A CB -0.550 18.438 19.000 -0.019 0.000 0.821 81 A HN 0.397 nan 8.150 nan 0.000 0.443 82 I N -4.598 115.965 120.570 -0.011 0.000 3.783 82 I HA 0.499 4.668 4.170 -0.003 0.000 0.310 82 I C 0.845 176.958 176.117 -0.007 0.000 1.274 82 I CA 0.397 61.692 61.300 -0.009 0.000 1.294 82 I CB -0.094 37.901 38.000 -0.008 0.000 1.051 82 I HN 0.392 nan 8.210 nan 0.000 0.435 83 G N 2.056 110.851 108.800 -0.008 0.000 3.367 83 G HA2 0.178 4.136 3.960 -0.003 0.000 0.686 83 G HA3 0.178 4.136 3.960 -0.003 0.000 0.686 83 G C -0.109 174.788 174.900 -0.005 0.000 1.146 83 G CA -0.599 44.497 45.100 -0.006 0.000 0.913 83 G HN 0.759 nan 8.290 nan 0.000 0.554 84 A N 1.141 123.958 122.820 -0.005 0.000 2.591 84 A HA 0.586 4.904 4.320 -0.003 0.000 0.244 84 A C 2.123 179.706 177.584 -0.001 0.000 1.031 84 A CA 2.565 54.600 52.037 -0.003 0.000 0.767 84 A CB -0.078 18.920 19.000 -0.003 0.000 0.942 84 A HN 2.976 nan 8.150 nan 0.000 0.514 85 G N 2.234 111.034 108.800 0.001 0.000 2.195 85 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.246 85 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.246 85 G C 0.112 175.013 174.900 0.002 0.000 0.984 85 G CA 0.260 45.361 45.100 0.002 0.000 0.633 85 G HN 0.873 nan 8.290 nan 0.000 0.525 86 N N 0.428 119.129 118.700 0.001 0.000 2.430 86 N HA 0.674 5.412 4.740 -0.003 0.000 0.298 86 N C 0.027 175.537 175.510 0.001 0.000 1.130 86 N CA -0.132 52.918 53.050 0.001 0.000 0.894 86 N CB 1.587 40.074 38.487 -0.001 0.000 1.209 86 N HN 0.397 nan 8.380 nan 0.000 0.503 87 K N 0.294 120.695 120.400 0.002 0.000 2.346 87 K HA 0.561 4.879 4.320 -0.003 0.000 0.238 87 K C -0.470 176.128 176.600 -0.004 0.000 1.039 87 K CA -0.735 55.552 56.287 -0.000 0.000 0.861 87 K CB 1.705 34.209 32.500 0.007 0.000 1.278 87 K HN 0.227 nan 8.250 nan 0.000 0.460 88 L N 1.431 122.649 121.223 -0.010 0.000 2.375 88 L HA 0.166 4.504 4.340 -0.003 0.000 0.271 88 L C 0.446 177.312 176.870 -0.007 0.000 1.107 88 L CA -0.083 54.750 54.840 -0.011 0.000 0.806 88 L CB 0.879 42.926 42.059 -0.021 0.000 1.146 88 L HN 0.677 nan 8.230 nan 0.000 0.447 89 D N 1.384 121.783 120.400 -0.002 0.000 2.392 89 D HA 0.170 4.809 4.640 -0.003 0.000 0.206 89 D C 0.555 176.858 176.300 0.005 0.000 1.046 89 D CA 0.396 54.397 54.000 0.002 0.000 0.865 89 D CB 1.245 42.048 40.800 0.006 0.000 0.969 89 D HN 0.649 nan 8.370 nan 0.000 0.509 90 G N 0.046 108.848 108.800 0.004 0.000 2.742 90 G HA2 0.487 4.446 3.960 -0.003 0.000 0.296 90 G HA3 0.487 4.446 3.960 -0.003 0.000 0.296 90 G C -1.551 173.356 174.900 0.012 0.000 1.436 90 G CA -0.354 44.755 45.100 0.014 0.000 0.928 90 G HN -0.075 nan 8.290 nan 0.000 0.520 91 V N 1.071 120.999 119.914 0.022 0.000 2.623 91 V HA 0.551 4.669 4.120 -0.003 0.000 0.304 91 V C -0.545 175.598 176.094 0.081 0.000 1.054 91 V CA -0.738 61.579 62.300 0.028 0.000 0.882 91 V CB 1.838 33.653 31.823 -0.015 0.000 1.002 91 V HN 0.661 nan 8.190 nan 0.000 0.424 92 V N 4.344 124.316 119.914 0.097 0.000 2.378 92 V HA 0.395 4.513 4.120 -0.003 0.000 0.288 92 V C -0.279 175.927 176.094 0.187 0.000 1.016 92 V CA -0.562 61.823 62.300 0.142 0.000 0.840 92 V CB 1.415 33.297 31.823 0.100 0.000 0.994 92 V HN 0.903 nan 8.190 nan 0.000 0.431 93 H N 5.370 124.544 119.070 0.173 0.000 2.685 93 H HA 0.573 5.128 4.556 -0.002 0.000 0.286 93 H C -0.090 175.341 175.328 0.172 0.000 1.102 93 H CA -0.241 55.926 56.048 0.198 0.000 1.254 93 H CB 1.529 31.509 29.762 0.365 0.000 1.397 93 H HN 0.668 nan 8.280 nan 0.000 0.473 94 A N 7.833 130.659 122.820 0.011 0.000 3.154 94 A HA 0.324 4.643 4.320 -0.003 0.000 0.310 94 A C -0.198 177.361 177.584 -0.042 0.000 1.093 94 A CA -0.490 51.575 52.037 0.047 0.000 1.006 94 A CB -0.462 18.587 19.000 0.081 0.000 1.084 94 A HN 0.612 nan 8.150 nan 0.000 0.549 95 I N 0.861 121.303 120.570 -0.213 0.000 2.362 95 I HA 0.571 4.739 4.170 -0.003 0.000 0.289 95 I C 0.474 176.628 176.117 0.062 0.000 0.994 95 I CA -0.421 60.790 61.300 -0.148 0.000 1.158 95 I CB 2.076 39.875 38.000 -0.336 0.000 1.315 95 I HN 0.379 nan 8.210 nan 0.000 0.451 96 G N 6.050 114.920 108.800 0.117 0.000 2.701 96 G HA2 0.712 4.670 3.960 -0.003 0.000 0.300 96 G HA3 0.712 4.670 3.960 -0.003 0.000 0.300 96 G C -1.795 173.235 174.900 0.217 0.000 1.410 96 G CA -0.421 44.779 45.100 0.167 0.000 1.014 96 G HN 0.425 nan 8.290 nan 0.000 0.509 97 F N 2.367 122.320 119.950 0.004 0.000 2.654 97 F HA 0.739 5.265 4.527 -0.002 0.000 0.314 97 F C -1.836 173.939 175.800 -0.042 0.000 1.116 97 F CA -1.194 56.785 58.000 -0.036 0.000 1.017 97 F CB 2.344 41.309 39.000 -0.057 0.000 1.285 97 F HN 0.583 nan 8.300 nan 0.000 0.448 98 M N 8.385 127.393 119.600 -0.987 0.000 2.165 98 M HA 0.564 5.043 4.480 -0.003 0.000 0.283 98 M C -2.824 172.823 176.300 -1.089 0.000 0.978 98 M CA -2.615 52.175 55.300 -0.849 0.000 0.948 98 M CB 1.675 34.024 32.600 -0.418 0.000 1.599 98 M HN 0.259 nan 8.290 nan 0.000 0.450 99 P HA -0.010 nan 4.420 nan 0.000 0.264 99 P C -0.386 176.722 177.300 -0.320 0.000 1.173 99 P CA 0.344 63.141 63.100 -0.505 0.000 0.761 99 P CB 0.250 31.814 31.700 -0.226 0.000 0.794 100 Q N 0.789 120.469 119.800 -0.199 0.000 2.439 100 Q HA -0.144 4.194 4.340 -0.003 0.000 0.211 100 Q C 1.691 177.646 176.000 -0.076 0.000 0.978 100 Q CA 1.411 57.141 55.803 -0.121 0.000 0.897 100 Q CB -0.873 27.824 28.738 -0.068 0.000 0.956 100 Q HN 0.383 nan 8.270 nan 0.000 0.483 101 T N -0.049 114.452 114.554 -0.089 0.000 2.962 101 T HA -0.036 4.312 4.350 -0.003 0.000 0.270 101 T C 1.476 176.138 174.700 -0.063 0.000 1.088 101 T CA 1.289 63.347 62.100 -0.070 0.000 1.127 101 T CB -0.300 68.513 68.868 -0.093 0.000 0.883 101 T HN 0.592 nan 8.240 nan 0.000 0.493 102 G N 0.776 109.521 108.800 -0.092 0.000 3.126 102 G HA2 0.414 4.373 3.960 -0.003 0.000 0.224 102 G HA3 0.414 4.373 3.960 -0.003 0.000 0.224 102 G C 0.254 175.234 174.900 0.134 0.000 1.142 102 G CA -0.090 45.012 45.100 0.003 0.000 0.759 102 G HN 0.636 nan 8.290 nan 0.000 0.550 103 M N -1.999 117.613 119.600 0.019 0.000 2.387 103 M HA 0.592 5.070 4.480 -0.003 0.000 0.215 103 M C -0.547 175.744 176.300 -0.016 0.000 0.973 103 M CA -0.119 55.178 55.300 -0.006 0.000 0.924 103 M CB 1.162 33.669 32.600 -0.155 0.000 2.471 103 M HN 0.709 nan 8.290 nan 0.000 0.445 104 G N 2.109 110.928 108.800 0.032 0.000 2.353 104 G HA2 0.143 4.101 3.960 -0.003 0.000 0.424 104 G HA3 0.143 4.101 3.960 -0.003 0.000 0.424 104 G C -1.397 173.528 174.900 0.043 0.000 1.320 104 G CA -0.757 44.358 45.100 0.026 0.000 0.995 104 G HN 1.200 nan 8.290 nan 0.000 0.580 105 I N 1.930 122.522 120.570 0.037 0.000 2.710 105 I HA 0.160 4.328 4.170 -0.003 0.000 0.307 105 I C 0.079 176.222 176.117 0.043 0.000 1.175 105 I CA 0.370 61.696 61.300 0.043 0.000 2.125 105 I CB -1.598 36.424 38.000 0.037 0.000 1.576 105 I HN 0.452 nan 8.210 nan 0.000 0.995 106 N N 6.855 125.590 118.700 0.060 0.000 2.407 106 N HA 0.437 5.175 4.740 -0.003 0.000 0.277 106 N C -2.591 172.986 175.510 0.112 0.000 0.995 106 N CA -1.677 51.415 53.050 0.070 0.000 0.903 106 N CB 1.645 40.164 38.487 0.054 0.000 1.218 106 N HN 0.174 nan 8.380 nan 0.000 0.487 107 P HA -0.127 nan 4.420 nan 0.000 0.263 107 P C 0.219 177.658 177.300 0.232 0.000 1.162 107 P CA 0.334 63.518 63.100 0.140 0.000 0.758 107 P CB 0.327 32.106 31.700 0.132 0.000 0.773 108 F N 3.609 123.600 119.950 0.067 0.000 2.115 108 F HA -0.264 4.263 4.527 -0.000 0.000 0.300 108 F C 1.630 177.744 175.800 0.524 0.000 1.092 108 F CA 1.603 59.703 58.000 0.165 0.000 1.245 108 F CB -0.275 38.621 39.000 -0.173 0.000 0.995 108 F HN 0.187 nan 8.300 nan 0.000 0.481 109 F N 0.697 120.791 119.950 0.241 0.000 2.451 109 F HA -0.096 4.429 4.527 -0.004 0.000 0.299 109 F C 1.770 177.606 175.800 0.060 0.000 1.101 109 F CA 0.848 58.925 58.000 0.129 0.000 1.436 109 F CB -0.991 38.105 39.000 0.160 0.000 1.074 109 F HN 0.070 nan 8.300 nan 0.000 0.553 110 D N -0.323 120.217 120.400 0.235 0.000 2.340 110 D HA 0.174 4.813 4.640 -0.003 0.000 0.217 110 D C 0.837 177.142 176.300 0.008 0.000 1.081 110 D CA 0.152 54.216 54.000 0.107 0.000 0.842 110 D CB -0.059 40.799 40.800 0.098 0.000 0.934 110 D HN 0.019 nan 8.370 nan 0.000 0.511 111 A N 2.185 124.977 122.820 -0.046 0.000 2.396 111 A HA 0.411 4.729 4.320 -0.003 0.000 0.279 111 A C -2.236 175.153 177.584 -0.324 0.000 1.165 111 A CA -0.988 50.903 52.037 -0.242 0.000 0.824 111 A CB 0.095 18.781 19.000 -0.523 0.000 1.100 111 A HN -0.107 nan 8.150 nan 0.000 0.516 112 P HA 0.024 nan 4.420 nan 0.000 0.268 112 P C 0.405 177.539 177.300 -0.276 0.000 1.205 112 P CA -0.038 62.946 63.100 -0.194 0.000 0.771 112 P CB 0.323 31.939 31.700 -0.139 0.000 0.858 113 Y N 3.981 124.100 120.300 -0.302 0.000 2.165 113 Y HA -0.283 4.264 4.550 -0.005 0.000 0.286 113 Y C 2.340 178.103 175.900 -0.229 0.000 1.155 113 Y CA 2.245 60.157 58.100 -0.312 0.000 1.164 113 Y CB -1.065 37.257 38.460 -0.229 0.000 0.978 113 Y HN 0.458 nan 8.280 nan 0.000 0.513 114 A N 0.151 122.821 122.820 -0.250 0.000 1.940 114 A HA -0.289 4.029 4.320 -0.003 0.000 0.221 114 A C 1.943 179.340 177.584 -0.312 0.000 1.190 114 A CA 2.426 54.309 52.037 -0.256 0.000 0.647 114 A CB -0.874 18.054 19.000 -0.120 0.000 0.821 114 A HN 0.575 nan 8.150 nan 0.000 0.457 115 D N -0.832 119.385 120.400 -0.305 0.000 2.162 115 D HA -0.012 4.627 4.640 -0.003 0.000 0.203 115 D C 2.103 178.193 176.300 -0.349 0.000 0.967 115 D CA 1.180 55.020 54.000 -0.266 0.000 0.840 115 D CB -0.484 40.178 40.800 -0.229 0.000 0.972 115 D HN 0.231 nan 8.370 nan 0.000 0.482 116 V N 0.830 120.432 119.914 -0.519 0.000 2.287 116 V HA -0.227 3.891 4.120 -0.003 0.000 0.248 116 V C 2.580 178.389 176.094 -0.475 0.000 1.053 116 V CA 1.900 63.885 62.300 -0.526 0.000 1.027 116 V CB -0.617 30.750 31.823 -0.761 0.000 0.646 116 V HN 0.191 nan 8.190 nan 0.000 0.447 117 S N -0.805 114.409 115.700 -0.810 0.000 2.382 117 S HA -0.265 4.204 4.470 -0.003 0.000 0.228 117 S C 2.104 176.569 174.600 -0.225 0.000 1.027 117 S CA 2.123 59.935 58.200 -0.645 0.000 0.991 117 S CB -0.231 62.447 63.200 -0.870 0.000 0.823 117 S HN 0.628 nan 8.310 nan 0.000 0.469 118 K N 0.146 120.452 120.400 -0.156 0.000 2.025 118 K HA 0.001 4.319 4.320 -0.003 0.000 0.207 118 K C 2.214 178.900 176.600 0.143 0.000 1.049 118 K CA 1.261 57.579 56.287 0.052 0.000 0.933 118 K CB -0.897 31.656 32.500 0.089 0.000 0.714 118 K HN 0.400 nan 8.250 nan 0.000 0.438 119 G N 1.486 110.293 108.800 0.012 0.000 2.469 119 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.219 119 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.219 119 G C 1.479 176.440 174.900 0.101 0.000 1.150 119 G CA 1.204 46.301 45.100 -0.006 0.000 0.763 119 G HN 0.307 nan 8.290 nan 0.000 0.561 120 I N -0.628 119.991 120.570 0.081 0.000 2.406 120 I HA -0.085 4.084 4.170 -0.003 0.000 0.249 120 I C 2.509 178.769 176.117 0.238 0.000 1.122 120 I CA 0.724 62.111 61.300 0.145 0.000 1.431 120 I CB -0.339 37.729 38.000 0.113 0.000 1.087 120 I HN 0.135 nan 8.210 nan 0.000 0.424 121 H N 1.748 120.867 119.070 0.082 0.000 2.289 121 H HA -0.180 4.374 4.556 -0.003 0.000 0.296 121 H C 2.156 177.620 175.328 0.227 0.000 1.091 121 H CA 2.100 58.214 56.048 0.110 0.000 1.274 121 H CB -0.223 29.549 29.762 0.017 0.000 1.364 121 H HN 0.256 nan 8.280 nan 0.000 0.490 122 I N -0.723 120.035 120.570 0.314 0.000 2.333 122 I HA -0.154 4.014 4.170 -0.003 0.000 0.246 122 I C 2.528 178.836 176.117 0.319 0.000 1.106 122 I CA 1.020 62.460 61.300 0.234 0.000 1.411 122 I CB -0.134 37.972 38.000 0.176 0.000 1.082 122 I HN 0.087 nan 8.210 nan 0.000 0.420 123 S N 0.163 116.043 115.700 0.300 0.000 2.414 123 S HA 0.101 4.569 4.470 -0.003 0.000 0.227 123 S C 1.772 176.541 174.600 0.282 0.000 1.022 123 S CA 1.155 59.526 58.200 0.285 0.000 0.958 123 S CB 0.151 63.467 63.200 0.193 0.000 0.797 123 S HN 0.529 nan 8.310 nan 0.000 0.493 124 A N -0.403 122.580 122.820 0.273 0.000 2.008 124 A HA 0.342 4.661 4.320 -0.003 0.000 0.201 124 A C 1.631 179.368 177.584 0.255 0.000 1.794 124 A CA 0.013 52.178 52.037 0.215 0.000 0.952 124 A CB -1.074 18.046 19.000 0.200 0.000 1.147 124 A HN 0.367 nan 8.150 nan 0.000 0.589 125 Y N 2.545 122.953 120.300 0.180 0.000 2.165 125 Y HA -0.255 4.292 4.550 -0.004 0.000 0.286 125 Y C 2.686 178.711 175.900 0.208 0.000 1.155 125 Y CA 2.466 60.669 58.100 0.172 0.000 1.164 125 Y CB -0.070 38.471 38.460 0.134 0.000 0.978 125 Y HN 0.400 nan 8.280 nan 0.000 0.513 126 S N -1.221 114.720 115.700 0.401 0.000 2.500 126 S HA -0.252 4.217 4.470 -0.003 0.000 0.239 126 S C 1.776 176.473 174.600 0.160 0.000 0.989 126 S CA 0.967 59.357 58.200 0.317 0.000 0.951 126 S CB -1.109 62.347 63.200 0.427 0.000 0.759 126 S HN 0.662 nan 8.310 nan 0.000 0.523 127 Y N 2.325 122.520 120.300 -0.174 0.000 2.220 127 Y HA 0.169 4.720 4.550 0.002 0.000 0.291 127 Y C 2.599 178.366 175.900 -0.221 0.000 1.129 127 Y CA 0.782 58.611 58.100 -0.453 0.000 1.161 127 Y CB -0.857 37.271 38.460 -0.554 0.000 0.997 127 Y HN 0.330 nan 8.280 nan 0.000 0.522 128 A N -0.510 122.204 122.820 -0.177 0.000 1.898 128 A HA -0.159 4.160 4.320 -0.003 0.000 0.216 128 A C 2.352 179.754 177.584 -0.304 0.000 1.181 128 A CA 1.972 53.855 52.037 -0.258 0.000 0.620 128 A CB -1.159 17.660 19.000 -0.302 0.000 0.819 128 A HN 0.541 nan 8.150 nan 0.000 0.442 129 S N -0.154 115.349 115.700 -0.329 0.000 2.423 129 S HA -0.087 4.381 4.470 -0.003 0.000 0.231 129 S C 1.915 176.458 174.600 -0.094 0.000 1.014 129 S CA 1.441 59.536 58.200 -0.175 0.000 0.965 129 S CB -0.481 62.688 63.200 -0.052 0.000 0.785 129 S HN 0.512 nan 8.310 nan 0.000 0.495 130 M N 1.562 121.105 119.600 -0.094 0.000 2.200 130 M HA 0.077 4.555 4.480 -0.003 0.000 0.265 130 M C 2.742 178.938 176.300 -0.175 0.000 1.066 130 M CA 1.355 56.609 55.300 -0.077 0.000 1.127 130 M CB -0.967 31.641 32.600 0.013 0.000 1.379 130 M HN 0.512 nan 8.290 nan 0.000 0.420 131 A N 0.871 123.513 122.820 -0.295 0.000 1.902 131 A HA -0.200 4.119 4.320 -0.003 0.000 0.217 131 A C 2.251 179.703 177.584 -0.220 0.000 1.181 131 A CA 1.958 53.815 52.037 -0.300 0.000 0.623 131 A CB -0.686 18.101 19.000 -0.355 0.000 0.818 131 A HN 0.456 nan 8.150 nan 0.000 0.443 132 K N -0.284 120.013 120.400 -0.171 0.000 2.057 132 K HA -0.110 4.208 4.320 -0.003 0.000 0.207 132 K C 2.153 178.691 176.600 -0.103 0.000 1.049 132 K CA 1.294 57.510 56.287 -0.117 0.000 0.931 132 K CB -0.336 32.114 32.500 -0.084 0.000 0.714 132 K HN 0.360 nan 8.250 nan 0.000 0.440 133 A N 1.059 123.827 122.820 -0.087 0.000 1.877 133 A HA -0.085 4.234 4.320 -0.003 0.000 0.216 133 A C 2.012 179.544 177.584 -0.086 0.000 1.186 133 A CA 1.288 53.289 52.037 -0.060 0.000 0.620 133 A CB -0.350 18.632 19.000 -0.030 0.000 0.822 133 A HN 0.340 nan 8.150 nan 0.000 0.443 134 L N -1.060 120.090 121.223 -0.123 0.000 2.513 134 L HA 0.100 4.438 4.340 -0.003 0.000 0.222 134 L C 2.048 178.794 176.870 -0.205 0.000 1.096 134 L CA -0.243 54.520 54.840 -0.129 0.000 0.857 134 L CB -0.102 41.893 42.059 -0.106 0.000 1.026 134 L HN 0.216 nan 8.230 nan 0.000 0.469 135 L N 1.236 122.265 121.223 -0.325 0.000 2.046 135 L HA -0.060 4.278 4.340 -0.003 0.000 0.208 135 L C -0.286 176.187 176.870 -0.662 0.000 1.077 135 L CA 2.036 56.503 54.840 -0.621 0.000 0.747 135 L CB -1.774 39.751 42.059 -0.891 0.000 0.896 135 L HN 0.101 nan 8.230 nan 0.000 0.432 136 P HA -0.101 nan 4.420 nan 0.000 0.223 136 P C 1.064 178.359 177.300 -0.008 0.000 1.144 136 P CA 1.325 64.402 63.100 -0.039 0.000 0.783 136 P CB -0.107 31.602 31.700 0.015 0.000 0.771 137 I N -7.091 113.440 120.570 -0.064 0.000 3.569 137 I HA 0.365 4.533 4.170 -0.003 0.000 0.334 137 I C 0.029 176.126 176.117 -0.034 0.000 1.570 137 I CA -0.278 61.006 61.300 -0.027 0.000 1.082 137 I CB -0.202 37.783 38.000 -0.026 0.000 1.323 137 I HN -0.284 nan 8.210 nan 0.000 0.489 138 M N 1.581 121.151 119.600 -0.049 0.000 2.364 138 M HA 0.428 4.906 4.480 -0.003 0.000 0.334 138 M C -0.447 175.868 176.300 0.025 0.000 1.107 138 M CA -0.474 54.805 55.300 -0.034 0.000 0.988 138 M CB 1.525 34.072 32.600 -0.089 0.000 1.673 138 M HN 0.131 nan 8.290 nan 0.000 0.441 139 N N 3.167 121.880 118.700 0.021 0.000 2.508 139 N HA 0.293 5.031 4.740 -0.003 0.000 0.264 139 N C -2.469 173.067 175.510 0.044 0.000 1.216 139 N CA -1.067 52.003 53.050 0.033 0.000 0.943 139 N CB 0.233 38.729 38.487 0.016 0.000 1.113 139 N HN 0.261 nan 8.380 nan 0.000 0.447 140 P HA 0.012 nan 4.420 nan 0.000 0.266 140 P C 0.761 178.070 177.300 0.015 0.000 1.193 140 P CA 0.606 63.729 63.100 0.039 0.000 0.770 140 P CB 0.326 32.040 31.700 0.023 0.000 0.836 141 G N 0.814 109.620 108.800 0.009 0.000 2.148 141 G HA2 -0.157 3.802 3.960 -0.003 0.000 0.254 141 G HA3 -0.157 3.802 3.960 -0.003 0.000 0.254 141 G C 0.602 175.501 174.900 -0.002 0.000 0.981 141 G CA -0.094 45.000 45.100 -0.009 0.000 0.670 141 G HN 0.901 nan 8.290 nan 0.000 0.528 142 G N -0.916 107.891 108.800 0.012 0.000 2.562 142 G HA2 0.634 4.593 3.960 -0.003 0.000 0.275 142 G HA3 0.634 4.593 3.960 -0.003 0.000 0.275 142 G C -0.086 174.822 174.900 0.013 0.000 1.196 142 G CA 0.650 45.756 45.100 0.010 0.000 0.908 142 G HN 1.297 nan 8.290 nan 0.000 0.524 143 S N -0.765 114.944 115.700 0.014 0.000 2.614 143 S HA 0.529 4.997 4.470 -0.003 0.000 0.275 143 S C -0.794 173.827 174.600 0.035 0.000 1.161 143 S CA -0.689 57.529 58.200 0.030 0.000 0.969 143 S CB 0.623 63.846 63.200 0.039 0.000 1.059 143 S HN 0.449 nan 8.310 nan 0.000 0.482 144 I N 4.077 124.676 120.570 0.048 0.000 2.377 144 I HA 0.595 4.763 4.170 -0.003 0.000 0.293 144 I C -0.436 175.790 176.117 0.181 0.000 0.987 144 I CA -0.896 60.446 61.300 0.070 0.000 1.185 144 I CB 1.865 39.847 38.000 -0.031 0.000 1.341 144 I HN 0.376 nan 8.210 nan 0.000 0.455 145 V N 5.931 125.976 119.914 0.219 0.000 2.531 145 V HA 0.811 4.930 4.120 -0.003 0.000 0.301 145 V C 0.067 176.362 176.094 0.334 0.000 1.034 145 V CA -0.067 62.372 62.300 0.231 0.000 0.865 145 V CB 1.651 33.553 31.823 0.131 0.000 0.995 145 V HN 0.840 nan 8.190 nan 0.000 0.424 146 G N 5.964 114.888 108.800 0.207 0.000 2.491 146 G HA2 0.632 4.590 3.960 -0.003 0.000 0.327 146 G HA3 0.632 4.590 3.960 -0.003 0.000 0.327 146 G C -0.797 174.111 174.900 0.014 0.000 1.189 146 G CA -0.891 44.248 45.100 0.066 0.000 0.956 146 G HN 0.537 nan 8.290 nan 0.000 0.491 147 M N 1.217 120.863 119.600 0.077 0.000 2.205 147 M HA 0.420 4.898 4.480 -0.003 0.000 0.344 147 M C -1.071 175.260 176.300 0.051 0.000 1.085 147 M CA -1.087 54.258 55.300 0.074 0.000 1.001 147 M CB 1.305 33.981 32.600 0.127 0.000 1.626 147 M HN 0.574 nan 8.290 nan 0.000 0.442 148 D N 1.726 122.140 120.400 0.023 0.000 2.477 148 D HA 0.619 5.257 4.640 -0.003 0.000 0.234 148 D C -1.939 174.441 176.300 0.132 0.000 1.048 148 D CA -0.273 53.748 54.000 0.036 0.000 0.959 148 D CB 1.992 42.734 40.800 -0.098 0.000 1.408 148 D HN 0.452 nan 8.370 nan 0.000 0.496 149 F N 1.419 121.355 119.950 -0.024 0.000 2.671 149 F HA 0.189 4.722 4.527 0.010 0.000 0.332 149 F C -0.626 175.158 175.800 -0.027 0.000 1.189 149 F CA -0.995 56.951 58.000 -0.089 0.000 0.988 149 F CB 1.281 40.151 39.000 -0.216 0.000 1.258 149 F HN 0.144 nan 8.300 nan 0.000 0.471 150 D N 8.243 128.471 120.400 -0.286 0.000 2.854 150 D HA -0.038 4.601 4.640 -0.003 0.000 0.243 150 D C -1.826 174.437 176.300 -0.061 0.000 1.243 150 D CA -0.625 53.304 54.000 -0.118 0.000 0.883 150 D CB 0.939 41.696 40.800 -0.071 0.000 1.145 150 D HN 0.251 nan 8.370 nan 0.000 0.555 151 P HA 0.044 nan 4.420 nan 0.000 0.263 151 P C 0.596 177.928 177.300 0.053 0.000 1.448 151 P CA -0.063 63.096 63.100 0.098 0.000 0.983 151 P CB 0.082 31.872 31.700 0.150 0.000 1.481 152 S N -0.815 114.902 115.700 0.028 0.000 2.481 152 S HA 0.059 4.527 4.470 -0.003 0.000 0.231 152 S C 0.955 175.548 174.600 -0.012 0.000 0.996 152 S CA -0.007 58.203 58.200 0.017 0.000 0.942 152 S CB -0.358 62.855 63.200 0.022 0.000 0.768 152 S HN -0.020 nan 8.310 nan 0.000 0.520 153 R N 1.089 121.574 120.500 -0.025 0.000 2.750 153 R HA 0.754 5.092 4.340 -0.003 0.000 0.281 153 R C -0.368 175.912 176.300 -0.035 0.000 0.972 153 R CA -0.597 55.476 56.100 -0.044 0.000 0.912 153 R CB 0.854 31.113 30.300 -0.068 0.000 1.187 153 R HN 0.208 nan 8.270 nan 0.000 0.464 154 A N 3.738 126.518 122.820 -0.066 0.000 2.445 154 A HA 0.544 4.863 4.320 -0.003 0.000 0.242 154 A C 0.427 177.987 177.584 -0.040 0.000 1.075 154 A CA -0.100 51.887 52.037 -0.084 0.000 0.777 154 A CB 0.134 19.028 19.000 -0.178 0.000 1.013 154 A HN 0.766 nan 8.150 nan 0.000 0.493 155 M N 0.770 120.373 119.600 0.006 0.000 2.484 155 M HA 0.591 5.069 4.480 -0.003 0.000 0.289 155 M C -3.069 173.266 176.300 0.057 0.000 1.206 155 M CA -2.046 53.287 55.300 0.054 0.000 0.892 155 M CB 1.626 34.312 32.600 0.143 0.000 1.712 155 M HN 0.215 nan 8.290 nan 0.000 0.462 156 P HA 0.231 nan 4.420 nan 0.000 0.265 156 P C 0.408 177.770 177.300 0.103 0.000 1.187 156 P CA 1.414 64.540 63.100 0.043 0.000 0.766 156 P CB 0.822 32.545 31.700 0.039 0.000 0.820 157 A N 1.847 124.723 122.820 0.094 0.000 2.097 157 A HA -0.366 3.952 4.320 -0.003 0.000 0.229 157 A C 1.731 179.408 177.584 0.155 0.000 0.571 157 A CA 1.621 53.726 52.037 0.114 0.000 1.156 157 A CB -2.903 16.160 19.000 0.104 0.000 1.413 157 A HN 0.564 nan 8.150 nan 0.000 0.705 158 Y N 0.882 121.209 120.300 0.044 0.000 2.207 158 Y HA -0.231 4.317 4.550 -0.004 0.000 0.287 158 Y C 1.764 177.714 175.900 0.083 0.000 1.156 158 Y CA 2.370 60.501 58.100 0.052 0.000 1.182 158 Y CB -0.098 38.420 38.460 0.098 0.000 0.979 158 Y HN 0.756 nan 8.280 nan 0.000 0.521 159 N N -1.485 117.297 118.700 0.137 0.000 1.211 159 N HA -0.386 4.352 4.740 -0.003 0.000 0.135 159 N C 0.606 176.160 175.510 0.074 0.000 0.603 159 N CA 2.166 55.280 53.050 0.107 0.000 0.964 159 N CB -1.665 36.972 38.487 0.249 0.000 1.307 159 N HN 0.503 nan 8.380 nan 0.000 0.501 160 W N 0.280 121.695 121.300 0.191 0.000 2.421 160 W HA 0.046 4.708 4.660 0.003 0.000 0.270 160 W C 2.478 178.972 176.519 -0.041 0.000 1.233 160 W CA 0.829 58.236 57.345 0.102 0.000 1.226 160 W CB -0.319 29.129 29.460 -0.019 0.000 1.121 160 W HN 0.405 nan 8.180 nan 0.000 0.579 161 M N 0.048 119.609 119.600 -0.064 0.000 2.279 161 M HA -0.119 4.359 4.480 -0.003 0.000 0.264 161 M C 1.763 177.975 176.300 -0.146 0.000 1.062 161 M CA 1.853 56.945 55.300 -0.346 0.000 1.099 161 M CB -0.906 31.090 32.600 -1.007 0.000 1.394 161 M HN -0.222 nan 8.290 nan 0.000 0.426 162 T N -0.644 113.952 114.554 0.070 0.000 2.857 162 T HA -0.032 4.316 4.350 -0.003 0.000 0.266 162 T C 1.856 176.682 174.700 0.211 0.000 1.048 162 T CA 1.410 63.725 62.100 0.359 0.000 1.139 162 T CB -0.323 68.762 68.868 0.362 0.000 0.874 162 T HN 0.209 nan 8.240 nan 0.000 0.455 163 V N 1.952 121.966 119.914 0.166 0.000 2.261 163 V HA -0.178 3.940 4.120 -0.003 0.000 0.246 163 V C 2.939 179.162 176.094 0.215 0.000 1.047 163 V CA 1.788 64.205 62.300 0.194 0.000 1.015 163 V CB -1.237 30.756 31.823 0.282 0.000 0.642 163 V HN 0.518 nan 8.190 nan 0.000 0.446 164 A N -0.486 122.461 122.820 0.212 0.000 1.948 164 A HA -0.232 4.087 4.320 -0.003 0.000 0.220 164 A C 2.258 179.941 177.584 0.166 0.000 1.177 164 A CA 1.801 53.945 52.037 0.178 0.000 0.636 164 A CB -0.376 18.702 19.000 0.131 0.000 0.815 164 A HN 0.441 nan 8.150 nan 0.000 0.449 165 K N 0.019 120.530 120.400 0.185 0.000 2.116 165 K HA 0.027 4.346 4.320 -0.003 0.000 0.203 165 K C 2.277 178.959 176.600 0.136 0.000 1.052 165 K CA 1.204 57.599 56.287 0.181 0.000 0.952 165 K CB -0.593 32.078 32.500 0.284 0.000 0.729 165 K HN 0.473 nan 8.250 nan 0.000 0.446 166 S N 1.660 117.447 115.700 0.145 0.000 2.359 166 S HA -0.190 4.278 4.470 -0.003 0.000 0.223 166 S C 2.186 176.857 174.600 0.119 0.000 1.039 166 S CA 1.517 59.788 58.200 0.118 0.000 1.042 166 S CB -0.349 62.920 63.200 0.115 0.000 0.915 166 S HN 0.448 nan 8.310 nan 0.000 0.439 167 A N 1.518 124.423 122.820 0.141 0.000 1.908 167 A HA -0.055 4.263 4.320 -0.003 0.000 0.218 167 A C 2.110 179.770 177.584 0.127 0.000 1.181 167 A CA 1.320 53.445 52.037 0.147 0.000 0.627 167 A CB -0.797 18.305 19.000 0.169 0.000 0.818 167 A HN 0.475 nan 8.150 nan 0.000 0.445 168 L N -0.576 120.705 121.223 0.098 0.000 2.083 168 L HA -0.191 4.147 4.340 -0.003 0.000 0.209 168 L C 2.380 179.236 176.870 -0.022 0.000 1.083 168 L CA 2.053 56.910 54.840 0.028 0.000 0.752 168 L CB -0.452 41.607 42.059 -0.001 0.000 0.899 168 L HN 0.539 nan 8.230 nan 0.000 0.433 169 E N -0.996 119.209 120.200 0.009 0.000 2.106 169 E HA -0.197 4.152 4.350 -0.003 0.000 0.192 169 E C 2.228 178.855 176.600 0.045 0.000 0.984 169 E CA 1.201 57.596 56.400 -0.008 0.000 0.806 169 E CB 0.045 29.751 29.700 0.010 0.000 0.750 169 E HN 0.365 nan 8.360 nan 0.000 0.458 170 S N 0.189 115.953 115.700 0.107 0.000 2.345 170 S HA -0.130 4.338 4.470 -0.003 0.000 0.220 170 S C 2.157 176.947 174.600 0.317 0.000 1.031 170 S CA 0.862 59.179 58.200 0.195 0.000 0.996 170 S CB -0.127 63.206 63.200 0.221 0.000 0.882 170 S HN 0.054 nan 8.310 nan 0.000 0.445 171 V N 2.716 122.782 119.914 0.254 0.000 2.282 171 V HA -0.233 3.885 4.120 -0.003 0.000 0.249 171 V C 2.398 178.656 176.094 0.274 0.000 1.057 171 V CA 2.292 64.754 62.300 0.271 0.000 1.032 171 V CB -1.202 30.733 31.823 0.186 0.000 0.645 171 V HN 0.593 nan 8.190 nan 0.000 0.447 172 N N 0.316 119.101 118.700 0.141 0.000 2.091 172 N HA -0.242 4.496 4.740 -0.003 0.000 0.193 172 N C 1.892 177.472 175.510 0.116 0.000 1.021 172 N CA 1.949 55.074 53.050 0.125 0.000 0.862 172 N CB -0.216 38.214 38.487 -0.095 0.000 1.018 172 N HN 0.473 nan 8.380 nan 0.000 0.429 173 R N -1.545 118.981 120.500 0.044 0.000 2.115 173 R HA 0.035 4.373 4.340 -0.003 0.000 0.226 173 R C 1.910 178.107 176.300 -0.172 0.000 1.100 173 R CA 1.149 57.190 56.100 -0.098 0.000 0.980 173 R CB -0.291 29.870 30.300 -0.231 0.000 0.875 173 R HN 0.276 nan 8.270 nan 0.000 0.445 174 F N -0.058 119.928 119.950 0.060 0.000 2.163 174 F HA -0.157 4.370 4.527 -0.000 0.000 0.297 174 F C 2.333 178.165 175.800 0.054 0.000 1.094 174 F CA 0.846 58.878 58.000 0.054 0.000 1.290 174 F CB -0.473 38.557 39.000 0.051 0.000 1.017 174 F HN -0.241 nan 8.300 nan 0.000 0.483 175 V N 0.233 120.294 119.914 0.244 0.000 2.324 175 V HA -0.363 3.756 4.120 -0.003 0.000 0.250 175 V C 2.566 178.722 176.094 0.103 0.000 1.060 175 V CA 1.894 64.278 62.300 0.140 0.000 1.042 175 V CB -1.390 30.519 31.823 0.144 0.000 0.650 175 V HN 0.386 nan 8.190 nan 0.000 0.450 176 A N 0.990 123.868 122.820 0.096 0.000 1.972 176 A HA -0.219 4.100 4.320 -0.003 0.000 0.219 176 A C 2.409 180.025 177.584 0.053 0.000 1.169 176 A CA 1.835 53.910 52.037 0.063 0.000 0.635 176 A CB -0.508 18.514 19.000 0.037 0.000 0.810 176 A HN 0.678 nan 8.150 nan 0.000 0.446 177 R N -0.820 119.707 120.500 0.046 0.000 2.090 177 R HA -0.061 4.277 4.340 -0.003 0.000 0.228 177 R C 1.273 177.625 176.300 0.087 0.000 1.110 177 R CA 1.438 57.566 56.100 0.047 0.000 0.973 177 R CB -0.399 29.910 30.300 0.015 0.000 0.869 177 R HN 0.336 nan 8.270 nan 0.000 0.440 178 E N 1.609 121.878 120.200 0.114 0.000 2.072 178 E HA -0.069 4.279 4.350 -0.003 0.000 0.191 178 E C 2.134 178.854 176.600 0.200 0.000 0.985 178 E CA 1.466 57.953 56.400 0.144 0.000 0.801 178 E CB -0.355 29.415 29.700 0.118 0.000 0.750 178 E HN 0.491 nan 8.360 nan 0.000 0.452 179 A N 1.133 124.031 122.820 0.130 0.000 1.933 179 A HA -0.090 4.229 4.320 -0.003 0.000 0.218 179 A C 2.440 180.134 177.584 0.182 0.000 1.175 179 A CA 1.846 53.961 52.037 0.130 0.000 0.628 179 A CB -1.023 18.001 19.000 0.040 0.000 0.814 179 A HN 0.328 nan 8.150 nan 0.000 0.444 180 G N -0.517 108.354 108.800 0.118 0.000 2.509 180 G HA2 -0.141 3.817 3.960 -0.003 0.000 0.218 180 G HA3 -0.141 3.817 3.960 -0.003 0.000 0.218 180 G C 1.487 176.426 174.900 0.065 0.000 1.124 180 G CA 0.860 46.007 45.100 0.079 0.000 0.776 180 G HN 0.625 nan 8.290 nan 0.000 0.547 181 K N -0.662 119.782 120.400 0.073 0.000 2.288 181 K HA 0.024 4.342 4.320 -0.003 0.000 0.201 181 K C 1.268 177.746 176.600 -0.202 0.000 1.048 181 K CA 0.585 56.825 56.287 -0.077 0.000 0.956 181 K CB -0.038 32.376 32.500 -0.142 0.000 0.746 181 K HN 0.460 nan 8.250 nan 0.000 0.461 182 Y N -0.062 120.236 120.300 -0.004 0.000 2.457 182 Y HA 0.180 4.728 4.550 -0.004 0.000 0.263 182 Y C 1.317 177.212 175.900 -0.008 0.000 1.164 182 Y CA 0.155 58.251 58.100 -0.007 0.000 1.274 182 Y CB 0.653 39.107 38.460 -0.009 0.000 1.097 182 Y HN 0.178 nan 8.280 nan 0.000 0.523 183 G N 0.569 109.434 108.800 0.108 0.000 2.160 183 G HA2 -0.237 3.722 3.960 -0.003 0.000 0.244 183 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.244 183 G C -0.416 174.524 174.900 0.067 0.000 1.022 183 G CA 0.212 45.347 45.100 0.059 0.000 0.741 183 G HN 0.139 nan 8.290 nan 0.000 0.508 184 V N 2.012 121.983 119.914 0.095 0.000 2.513 184 V HA 0.719 4.837 4.120 -0.003 0.000 0.299 184 V C 0.797 176.921 176.094 0.050 0.000 1.035 184 V CA -0.819 61.519 62.300 0.063 0.000 0.889 184 V CB 1.719 33.569 31.823 0.046 0.000 0.988 184 V HN 0.631 nan 8.190 nan 0.000 0.440 185 R N 2.341 122.863 120.500 0.037 0.000 2.643 185 R HA 0.760 5.099 4.340 -0.003 0.000 0.272 185 R C -0.603 175.731 176.300 0.057 0.000 0.995 185 R CA -0.503 55.623 56.100 0.043 0.000 1.032 185 R CB 1.717 32.038 30.300 0.036 0.000 1.126 185 R HN 0.556 nan 8.270 nan 0.000 0.505 186 S N 1.279 117.025 115.700 0.077 0.000 2.647 186 S HA 0.453 4.921 4.470 -0.003 0.000 0.300 186 S C -1.317 173.355 174.600 0.120 0.000 1.129 186 S CA -0.792 57.491 58.200 0.138 0.000 1.029 186 S CB 0.538 63.844 63.200 0.177 0.000 1.007 186 S HN 0.734 nan 8.310 nan 0.000 0.484 187 N N 2.905 121.677 118.700 0.120 0.000 2.455 187 N HA 0.518 5.257 4.740 -0.003 0.000 0.278 187 N C -1.876 173.625 175.510 -0.016 0.000 1.291 187 N CA -0.682 52.390 53.050 0.036 0.000 0.780 187 N CB 1.449 39.951 38.487 0.025 0.000 1.520 187 N HN 0.351 nan 8.380 nan 0.000 0.486 188 L N 1.028 122.190 121.223 -0.102 0.000 2.334 188 L HA 0.514 4.852 4.340 -0.003 0.000 0.273 188 L C -0.328 176.453 176.870 -0.148 0.000 1.013 188 L CA -0.917 53.828 54.840 -0.158 0.000 0.816 188 L CB 1.783 43.708 42.059 -0.224 0.000 1.278 188 L HN 0.267 nan 8.230 nan 0.000 0.431 189 V N 2.671 122.519 119.914 -0.110 0.000 2.328 189 V HA 0.568 4.686 4.120 -0.003 0.000 0.278 189 V C 0.295 176.295 176.094 -0.157 0.000 1.021 189 V CA -0.904 61.325 62.300 -0.118 0.000 0.838 189 V CB 1.262 33.075 31.823 -0.017 0.000 0.999 189 V HN 0.858 nan 8.190 nan 0.000 0.447 190 A N 4.985 127.599 122.820 -0.343 0.000 2.376 190 A HA 0.736 5.055 4.320 -0.003 0.000 0.298 190 A C 0.596 178.078 177.584 -0.170 0.000 1.271 190 A CA 0.056 51.897 52.037 -0.326 0.000 0.926 190 A CB 0.080 18.695 19.000 -0.641 0.000 1.141 190 A HN 1.132 nan 8.150 nan 0.000 0.539 191 A N 2.854 125.654 122.820 -0.033 0.000 2.304 191 A HA 0.704 5.022 4.320 -0.003 0.000 0.301 191 A C 0.921 178.422 177.584 -0.139 0.000 1.132 191 A CA 0.092 52.137 52.037 0.014 0.000 0.819 191 A CB 0.348 19.435 19.000 0.145 0.000 1.094 191 A HN 1.469 nan 8.150 nan 0.000 0.492 192 G N 0.924 109.354 108.800 -0.617 0.000 2.716 192 G HA2 0.451 4.409 3.960 -0.003 0.000 0.251 192 G HA3 0.451 4.409 3.960 -0.003 0.000 0.251 192 G C -2.433 172.255 174.900 -0.353 0.000 1.224 192 G CA -0.942 43.445 45.100 -1.189 0.000 0.891 192 G HN 0.589 nan 8.290 nan 0.000 0.561 193 P HA 0.189 nan 4.420 nan 0.000 0.271 193 P C -0.689 176.730 177.300 0.199 0.000 1.216 193 P CA -0.035 62.953 63.100 -0.186 0.000 0.771 193 P CB 1.140 32.593 31.700 -0.413 0.000 0.864 194 I N 3.706 124.310 120.570 0.057 0.000 2.411 194 I HA 0.289 4.458 4.170 -0.003 0.000 0.284 194 I C 0.876 176.989 176.117 -0.007 0.000 1.012 194 I CA -0.799 60.545 61.300 0.073 0.000 1.119 194 I CB 1.196 39.238 38.000 0.070 0.000 1.261 194 I HN 0.306 nan 8.210 nan 0.000 0.448 195 R N 3.927 124.419 120.500 -0.013 0.000 2.325 195 R HA 0.242 4.580 4.340 -0.003 0.000 0.323 195 R C 0.603 176.891 176.300 -0.020 0.000 1.177 195 R CA 0.162 56.249 56.100 -0.022 0.000 1.018 195 R CB 0.591 30.881 30.300 -0.016 0.000 1.070 195 R HN 0.793 nan 8.270 nan 0.000 0.495 196 T N 1.713 116.260 114.554 -0.012 0.000 3.123 196 T HA 0.156 4.504 4.350 -0.003 0.000 0.266 196 T C 1.363 176.064 174.700 0.001 0.000 1.170 196 T CA -0.597 61.504 62.100 0.002 0.000 0.978 196 T CB 0.350 69.231 68.868 0.021 0.000 2.402 196 T HN 0.315 nan 8.240 nan 0.000 0.525 197 L N 0.557 121.784 121.223 0.006 0.000 2.049 197 L HA 0.167 4.505 4.340 -0.003 0.000 0.203 197 L C 3.146 180.017 176.870 0.001 0.000 1.074 197 L CA 2.197 57.037 54.840 0.000 0.000 0.749 197 L CB -1.732 40.325 42.059 -0.003 0.000 0.907 197 L HN 0.808 nan 8.230 nan 0.000 0.439 198 A N -0.564 122.259 122.820 0.006 0.000 1.865 198 A HA -0.293 4.025 4.320 -0.003 0.000 0.217 198 A C 2.253 179.834 177.584 -0.004 0.000 1.191 198 A CA 2.157 54.197 52.037 0.005 0.000 0.623 198 A CB -0.513 18.495 19.000 0.013 0.000 0.826 198 A HN 0.355 nan 8.150 nan 0.000 0.444 199 M N -0.765 118.828 119.600 -0.012 0.000 2.117 199 M HA -0.093 4.386 4.480 -0.003 0.000 0.262 199 M C 2.416 178.709 176.300 -0.013 0.000 1.065 199 M CA 1.770 57.056 55.300 -0.022 0.000 1.114 199 M CB -0.226 32.349 32.600 -0.042 0.000 1.361 199 M HN 0.403 nan 8.290 nan 0.000 0.408 200 S N -0.650 115.045 115.700 -0.009 0.000 2.402 200 S HA -0.040 4.428 4.470 -0.003 0.000 0.229 200 S C 1.889 176.489 174.600 -0.001 0.000 1.021 200 S CA 1.186 59.384 58.200 -0.004 0.000 0.974 200 S CB -0.266 62.932 63.200 -0.005 0.000 0.800 200 S HN 0.561 nan 8.310 nan 0.000 0.484 201 A N 1.364 124.183 122.820 -0.001 0.000 1.872 201 A HA 0.058 4.376 4.320 -0.003 0.000 0.214 201 A C 1.962 179.548 177.584 0.002 0.000 1.187 201 A CA 1.213 53.250 52.037 0.001 0.000 0.614 201 A CB -0.723 18.277 19.000 0.001 0.000 0.826 201 A HN 0.572 nan 8.150 nan 0.000 0.442 202 I N 0.108 120.678 120.570 0.001 0.000 2.087 202 I HA -0.299 3.869 4.170 -0.003 0.000 0.240 202 I C 2.286 178.407 176.117 0.008 0.000 1.054 202 I CA 1.861 63.163 61.300 0.003 0.000 1.311 202 I CB -0.598 37.403 38.000 0.001 0.000 1.024 202 I HN 0.178 nan 8.210 nan 0.000 0.402 203 V N 0.952 120.871 119.914 0.007 0.000 2.626 203 V HA -0.149 3.969 4.120 -0.003 0.000 0.252 203 V C 2.433 178.534 176.094 0.011 0.000 1.067 203 V CA 1.848 64.156 62.300 0.012 0.000 1.081 203 V CB -1.546 30.284 31.823 0.012 0.000 0.686 203 V HN 0.620 nan 8.190 nan 0.000 0.468 204 G N -0.352 108.453 108.800 0.008 0.000 2.598 204 G HA2 0.276 4.234 3.960 -0.003 0.000 0.215 204 G HA3 0.276 4.234 3.960 -0.003 0.000 0.215 204 G C 1.250 176.155 174.900 0.008 0.000 1.131 204 G CA 0.765 45.869 45.100 0.007 0.000 0.785 204 G HN 1.080 nan 8.290 nan 0.000 0.539 205 G N -1.227 107.578 108.800 0.009 0.000 2.148 205 G HA2 0.056 4.015 3.960 -0.003 0.000 0.203 205 G HA3 0.056 4.015 3.960 -0.003 0.000 0.203 205 G C 1.197 176.101 174.900 0.008 0.000 0.993 205 G CA 0.941 46.047 45.100 0.010 0.000 0.661 205 G HN 1.036 nan 8.290 nan 0.000 0.518 206 A N -0.817 122.007 122.820 0.006 0.000 1.883 206 A HA 0.400 4.719 4.320 -0.003 0.000 0.217 206 A C 1.112 178.699 177.584 0.005 0.000 1.186 206 A CA 1.551 53.591 52.037 0.004 0.000 0.624 206 A CB -0.073 18.928 19.000 0.003 0.000 0.822 206 A HN 0.891 nan 8.150 nan 0.000 0.444 207 L N 0.077 121.303 121.223 0.005 0.000 2.265 207 L HA 0.534 4.872 4.340 -0.003 0.000 0.289 207 L C 1.186 178.063 176.870 0.012 0.000 1.033 207 L CA -0.046 54.798 54.840 0.006 0.000 0.814 207 L CB 0.516 42.577 42.059 0.003 0.000 1.203 207 L HN 0.283 nan 8.230 nan 0.000 0.423 208 G N 1.677 110.485 108.800 0.014 0.000 2.597 208 G HA2 -0.072 3.887 3.960 -0.003 0.000 0.283 208 G HA3 -0.072 3.887 3.960 -0.003 0.000 0.283 208 G C 0.918 175.828 174.900 0.016 0.000 1.319 208 G CA 0.010 45.118 45.100 0.014 0.000 1.054 208 G HN 0.739 nan 8.290 nan 0.000 0.583 209 E N -0.221 119.988 120.200 0.016 0.000 2.065 209 E HA -0.228 4.120 4.350 -0.003 0.000 0.201 209 E C 2.239 178.851 176.600 0.020 0.000 1.016 209 E CA 2.102 58.512 56.400 0.017 0.000 0.818 209 E CB -0.218 29.491 29.700 0.015 0.000 0.749 209 E HN 0.609 nan 8.360 nan 0.000 0.453 210 E N 0.069 120.282 120.200 0.021 0.000 2.051 210 E HA -0.142 4.207 4.350 -0.003 0.000 0.192 210 E C 1.935 178.552 176.600 0.029 0.000 0.991 210 E CA 1.610 58.024 56.400 0.024 0.000 0.799 210 E CB -0.264 29.450 29.700 0.024 0.000 0.748 210 E HN 0.417 nan 8.360 nan 0.000 0.449 211 A N 0.271 123.109 122.820 0.030 0.000 1.968 211 A HA 0.015 4.333 4.320 -0.003 0.000 0.217 211 A C 2.356 179.960 177.584 0.034 0.000 1.169 211 A CA 1.447 53.505 52.037 0.035 0.000 0.638 211 A CB -0.931 18.090 19.000 0.034 0.000 0.812 211 A HN 0.354 nan 8.150 nan 0.000 0.446 212 G N -0.233 108.583 108.800 0.027 0.000 2.404 212 G HA2 0.023 3.981 3.960 -0.003 0.000 0.215 212 G HA3 0.023 3.981 3.960 -0.003 0.000 0.215 212 G C 1.777 176.696 174.900 0.031 0.000 1.174 212 G CA 1.429 46.544 45.100 0.026 0.000 0.780 212 G HN 0.737 nan 8.290 nan 0.000 0.537 213 A N 0.209 123.047 122.820 0.031 0.000 1.859 213 A HA -0.183 4.136 4.320 -0.003 0.000 0.217 213 A C 2.419 180.028 177.584 0.043 0.000 1.198 213 A CA 2.269 54.326 52.037 0.034 0.000 0.629 213 A CB -0.578 18.439 19.000 0.028 0.000 0.830 213 A HN 0.317 nan 8.150 nan 0.000 0.446 214 Q N -0.437 119.389 119.800 0.044 0.000 2.002 214 Q HA -0.162 4.176 4.340 -0.003 0.000 0.204 214 Q C 2.179 178.222 176.000 0.072 0.000 0.988 214 Q CA 1.759 57.595 55.803 0.055 0.000 0.843 214 Q CB -0.657 28.112 28.738 0.053 0.000 0.908 214 Q HN 0.749 nan 8.270 nan 0.000 0.420 215 I N 0.756 121.366 120.570 0.066 0.000 2.151 215 I HA -0.364 3.805 4.170 -0.003 0.000 0.243 215 I C 2.695 178.851 176.117 0.066 0.000 1.080 215 I CA 1.649 62.986 61.300 0.062 0.000 1.339 215 I CB -0.266 37.756 38.000 0.036 0.000 1.039 215 I HN 0.267 nan 8.210 nan 0.000 0.409 216 Q N 0.476 120.310 119.800 0.057 0.000 2.045 216 Q HA -0.224 4.114 4.340 -0.003 0.000 0.206 216 Q C 2.135 178.189 176.000 0.089 0.000 0.991 216 Q CA 1.872 57.713 55.803 0.063 0.000 0.851 216 Q CB -0.123 28.644 28.738 0.049 0.000 0.911 216 Q HN 0.333 nan 8.270 nan 0.000 0.418 217 L N -0.023 121.251 121.223 0.085 0.000 2.056 217 L HA -0.127 4.211 4.340 -0.003 0.000 0.207 217 L C 2.372 179.324 176.870 0.137 0.000 1.078 217 L CA 1.390 56.285 54.840 0.092 0.000 0.749 217 L CB -1.364 40.735 42.059 0.066 0.000 0.901 217 L HN 0.407 nan 8.230 nan 0.000 0.433 218 L N -0.210 121.113 121.223 0.166 0.000 1.970 218 L HA -0.260 4.078 4.340 -0.003 0.000 0.212 218 L C 2.569 179.696 176.870 0.429 0.000 1.071 218 L CA 1.506 56.520 54.840 0.290 0.000 0.751 218 L CB -0.312 41.929 42.059 0.304 0.000 0.889 218 L HN 0.332 nan 8.230 nan 0.000 0.432 219 E N -0.672 119.689 120.200 0.268 0.000 2.204 219 E HA -0.272 4.076 4.350 -0.003 0.000 0.195 219 E C 1.939 178.734 176.600 0.325 0.000 0.990 219 E CA 1.088 57.628 56.400 0.233 0.000 0.821 219 E CB -0.037 29.704 29.700 0.068 0.000 0.750 219 E HN 0.511 nan 8.360 nan 0.000 0.477 220 E N 0.703 121.052 120.200 0.247 0.000 2.216 220 E HA -0.092 4.256 4.350 -0.003 0.000 0.192 220 E C 2.091 178.825 176.600 0.223 0.000 0.988 220 E CA 0.854 57.380 56.400 0.210 0.000 0.834 220 E CB -0.079 29.700 29.700 0.132 0.000 0.772 220 E HN 0.217 nan 8.360 nan 0.000 0.479 221 G N 0.805 109.743 108.800 0.230 0.000 2.470 221 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.220 221 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.220 221 G C 1.201 176.162 174.900 0.102 0.000 1.121 221 G CA 0.282 45.453 45.100 0.118 0.000 0.766 221 G HN 0.344 nan 8.290 nan 0.000 0.553 222 W N 0.660 121.987 121.300 0.045 0.000 2.354 222 W HA -0.088 4.570 4.660 -0.003 0.000 0.315 222 W C 2.213 178.805 176.519 0.120 0.000 1.206 222 W CA 1.539 58.902 57.345 0.030 0.000 1.290 222 W CB -0.302 29.140 29.460 -0.030 0.000 1.152 222 W HN 0.299 nan 8.180 nan 0.000 0.489 223 D N -0.281 120.374 120.400 0.425 0.000 2.144 223 D HA -0.193 4.446 4.640 -0.003 0.000 0.199 223 D C 2.147 178.543 176.300 0.161 0.000 0.984 223 D CA 1.578 55.763 54.000 0.308 0.000 0.834 223 D CB -0.142 40.812 40.800 0.256 0.000 0.955 223 D HN 0.173 nan 8.370 nan 0.000 0.465 224 Q N -0.343 119.524 119.800 0.113 0.000 2.050 224 Q HA -0.128 4.210 4.340 -0.003 0.000 0.202 224 Q C 2.429 178.431 176.000 0.004 0.000 0.980 224 Q CA 0.993 56.824 55.803 0.047 0.000 0.840 224 Q CB -0.063 28.692 28.738 0.028 0.000 0.898 224 Q HN 0.286 nan 8.270 nan 0.000 0.424 225 R N 0.630 121.107 120.500 -0.039 0.000 2.062 225 R HA 0.044 4.382 4.340 -0.003 0.000 0.231 225 R C 0.804 177.058 176.300 -0.077 0.000 1.136 225 R CA 0.596 56.625 56.100 -0.118 0.000 0.948 225 R CB -0.352 29.780 30.300 -0.280 0.000 0.845 225 R HN 0.108 nan 8.270 nan 0.000 0.430 226 A N 2.385 125.200 122.820 -0.008 0.000 2.537 226 A HA 0.071 4.389 4.320 -0.003 0.000 0.260 226 A C -1.734 175.879 177.584 0.050 0.000 1.082 226 A CA -0.898 51.172 52.037 0.054 0.000 0.765 226 A CB 0.127 19.253 19.000 0.210 0.000 1.019 226 A HN 0.066 nan 8.150 nan 0.000 0.507 227 P HA -0.185 nan 4.420 nan 0.000 0.217 227 P C 0.989 178.317 177.300 0.046 0.000 1.148 227 P CA 1.464 64.573 63.100 0.016 0.000 0.828 227 P CB -0.038 31.660 31.700 -0.004 0.000 0.783 228 I N -5.955 114.662 120.570 0.079 0.000 3.928 228 I HA 0.441 4.610 4.170 -0.003 0.000 0.335 228 I C 0.767 176.955 176.117 0.118 0.000 1.325 228 I CA -0.224 61.130 61.300 0.089 0.000 1.107 228 I CB -0.688 37.369 38.000 0.094 0.000 1.014 228 I HN -0.062 nan 8.210 nan 0.000 0.400 229 G N 1.436 110.324 108.800 0.147 0.000 2.829 229 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.628 229 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.628 229 G C -1.273 173.832 174.900 0.341 0.000 1.412 229 G CA -0.164 45.048 45.100 0.188 0.000 0.864 229 G HN 0.516 nan 8.290 nan 0.000 0.544 230 W N 1.789 123.153 121.300 0.107 0.000 2.934 230 W HA 0.475 5.140 4.660 0.009 0.000 0.333 230 W C -0.783 175.787 176.519 0.084 0.000 1.035 230 W CA -0.922 56.500 57.345 0.128 0.000 1.256 230 W CB 1.720 31.325 29.460 0.242 0.000 1.306 230 W HN 0.633 nan 8.180 nan 0.000 0.430 231 N N 5.829 124.153 118.700 -0.626 0.000 2.415 231 N HA 0.075 4.814 4.740 -0.003 0.000 0.246 231 N C 1.136 176.144 175.510 -0.837 0.000 1.078 231 N CA -0.066 52.660 53.050 -0.540 0.000 0.942 231 N CB 0.911 39.170 38.487 -0.381 0.000 1.140 231 N HN 0.596 nan 8.380 nan 0.000 0.501 232 M N 1.861 121.189 119.600 -0.452 0.000 2.630 232 M HA 0.077 4.556 4.480 -0.003 0.000 0.254 232 M C 0.396 176.589 176.300 -0.180 0.000 1.092 232 M CA 1.092 56.258 55.300 -0.224 0.000 1.087 232 M CB 0.040 32.681 32.600 0.068 0.000 1.453 232 M HN 0.138 nan 8.290 nan 0.000 0.509 233 K N 0.414 120.691 120.400 -0.205 0.000 2.404 233 K HA 0.105 4.423 4.320 -0.003 0.000 0.194 233 K C -0.449 176.043 176.600 -0.180 0.000 1.023 233 K CA 0.104 56.306 56.287 -0.142 0.000 1.094 233 K CB 0.255 32.697 32.500 -0.096 0.000 0.841 233 K HN 0.249 nan 8.250 nan 0.000 0.523 234 D N 0.295 120.530 120.400 -0.275 0.000 2.446 234 D HA 0.241 4.879 4.640 -0.003 0.000 0.251 234 D C 0.287 176.402 176.300 -0.307 0.000 1.137 234 D CA -0.322 53.511 54.000 -0.278 0.000 0.890 234 D CB 1.383 42.016 40.800 -0.278 0.000 1.071 234 D HN 0.054 nan 8.370 nan 0.000 0.528 235 A N 2.539 125.162 122.820 -0.328 0.000 2.168 235 A HA -0.047 4.271 4.320 -0.003 0.000 0.215 235 A C 1.925 179.414 177.584 -0.158 0.000 1.152 235 A CA 1.068 52.939 52.037 -0.277 0.000 0.716 235 A CB -0.246 18.457 19.000 -0.494 0.000 0.794 235 A HN 0.550 nan 8.150 nan 0.000 0.465 236 T N 1.140 115.608 114.554 -0.144 0.000 2.708 236 T HA -0.093 4.256 4.350 -0.003 0.000 0.266 236 T C -0.169 174.531 174.700 0.001 0.000 1.037 236 T CA 1.874 63.956 62.100 -0.029 0.000 1.146 236 T CB -1.162 67.699 68.868 -0.012 0.000 0.865 236 T HN 0.398 nan 8.240 nan 0.000 0.435 237 P HA -0.040 nan 4.420 nan 0.000 0.215 237 P C 1.648 179.008 177.300 0.100 0.000 1.153 237 P CA 0.642 63.766 63.100 0.041 0.000 0.853 237 P CB -0.219 31.498 31.700 0.028 0.000 0.788 238 V N 0.071 120.058 119.914 0.122 0.000 2.358 238 V HA -0.232 3.887 4.120 -0.003 0.000 0.246 238 V C 2.480 178.637 176.094 0.104 0.000 1.047 238 V CA 2.186 64.578 62.300 0.153 0.000 1.035 238 V CB -1.785 30.155 31.823 0.195 0.000 0.658 238 V HN 0.098 nan 8.190 nan 0.000 0.452 239 A N -0.173 122.697 122.820 0.084 0.000 1.902 239 A HA -0.245 4.074 4.320 -0.003 0.000 0.217 239 A C 2.294 179.921 177.584 0.072 0.000 1.181 239 A CA 1.989 54.078 52.037 0.086 0.000 0.623 239 A CB -0.433 18.630 19.000 0.105 0.000 0.818 239 A HN 0.550 nan 8.150 nan 0.000 0.443 240 K N -0.953 119.485 120.400 0.064 0.000 2.148 240 K HA -0.075 4.243 4.320 -0.003 0.000 0.204 240 K C 2.042 178.681 176.600 0.066 0.000 1.050 240 K CA 1.632 57.952 56.287 0.056 0.000 0.942 240 K CB -0.302 32.226 32.500 0.046 0.000 0.724 240 K HN 0.484 nan 8.250 nan 0.000 0.446 241 T N 0.990 115.591 114.554 0.078 0.000 2.737 241 T HA -0.092 4.256 4.350 -0.003 0.000 0.265 241 T C 2.008 176.753 174.700 0.075 0.000 1.038 241 T CA 1.039 63.188 62.100 0.081 0.000 1.144 241 T CB -0.162 68.761 68.868 0.091 0.000 0.866 241 T HN -0.068 nan 8.240 nan 0.000 0.434 242 V N 1.025 120.984 119.914 0.075 0.000 2.392 242 V HA -0.217 3.901 4.120 -0.003 0.000 0.249 242 V C 2.723 178.861 176.094 0.074 0.000 1.059 242 V CA 1.363 63.707 62.300 0.073 0.000 1.051 242 V CB -0.771 31.099 31.823 0.079 0.000 0.658 242 V HN 0.612 nan 8.190 nan 0.000 0.455 243 C N -0.144 119.199 119.300 0.071 0.000 2.464 243 C HA 0.110 4.568 4.460 -0.003 0.000 0.278 243 C C 2.995 178.040 174.990 0.093 0.000 1.375 243 C CA 0.335 59.396 59.018 0.072 0.000 1.761 243 C CB -1.221 26.554 27.740 0.059 0.000 1.944 243 C HN 0.630 nan 8.230 nan 0.000 0.509 244 A N 0.310 123.188 122.820 0.097 0.000 1.898 244 A HA -0.088 4.231 4.320 -0.003 0.000 0.216 244 A C 1.941 179.605 177.584 0.134 0.000 1.181 244 A CA 1.360 53.474 52.037 0.128 0.000 0.620 244 A CB -0.514 18.550 19.000 0.107 0.000 0.819 244 A HN 0.418 nan 8.150 nan 0.000 0.442 245 L N -0.430 120.852 121.223 0.099 0.000 2.201 245 L HA -0.011 4.327 4.340 -0.003 0.000 0.212 245 L C 2.190 179.107 176.870 0.078 0.000 1.105 245 L CA 1.325 56.216 54.840 0.084 0.000 0.775 245 L CB -0.930 41.171 42.059 0.070 0.000 0.913 245 L HN 0.384 nan 8.230 nan 0.000 0.440 246 L N -1.498 119.773 121.223 0.080 0.000 2.418 246 L HA 0.007 4.345 4.340 -0.003 0.000 0.218 246 L C 1.554 178.465 176.870 0.069 0.000 1.125 246 L CA 0.087 54.967 54.840 0.067 0.000 0.835 246 L CB -0.417 41.679 42.059 0.062 0.000 0.953 246 L HN 0.263 nan 8.230 nan 0.000 0.454 247 S N -1.568 114.194 115.700 0.104 0.000 2.671 247 S HA 0.118 4.586 4.470 -0.003 0.000 0.272 247 S C 0.492 175.115 174.600 0.039 0.000 1.174 247 S CA -0.666 57.611 58.200 0.130 0.000 1.004 247 S CB 0.791 64.168 63.200 0.296 0.000 1.077 247 S HN 0.064 nan 8.310 nan 0.000 0.553 248 D N -0.633 119.709 120.400 -0.097 0.000 2.336 248 D HA 0.155 4.794 4.640 -0.003 0.000 0.228 248 D C -0.021 175.967 176.300 -0.519 0.000 1.120 248 D CA 0.194 54.016 54.000 -0.296 0.000 0.839 248 D CB -0.229 40.356 40.800 -0.358 0.000 0.932 248 D HN 0.647 nan 8.370 nan 0.000 0.509 249 W N -0.144 121.168 121.300 0.021 0.000 3.077 249 W HA 0.190 4.847 4.660 -0.005 0.000 0.266 249 W C 0.480 177.013 176.519 0.024 0.000 1.300 249 W CA -0.188 57.170 57.345 0.022 0.000 1.586 249 W CB 0.511 29.985 29.460 0.022 0.000 1.103 249 W HN -0.131 nan 8.180 nan 0.000 0.652 250 L N 1.843 123.145 121.223 0.132 0.000 2.892 250 L HA 0.272 4.611 4.340 -0.003 0.000 0.251 250 L C -1.574 175.313 176.870 0.029 0.000 1.339 250 L CA -0.979 53.915 54.840 0.090 0.000 0.900 250 L CB 0.609 42.728 42.059 0.101 0.000 1.246 250 L HN -0.261 nan 8.230 nan 0.000 0.524 251 P HA 0.009 nan 4.420 nan 0.000 0.236 251 P C 0.884 178.175 177.300 -0.015 0.000 1.177 251 P CA 0.586 63.661 63.100 -0.042 0.000 0.773 251 P CB 0.596 32.239 31.700 -0.095 0.000 0.878 252 A N -0.807 122.015 122.820 0.004 0.000 2.564 252 A HA 0.277 4.595 4.320 -0.003 0.000 0.279 252 A C 0.656 178.252 177.584 0.019 0.000 1.232 252 A CA 0.050 52.092 52.037 0.009 0.000 0.950 252 A CB -0.324 18.682 19.000 0.010 0.000 1.138 252 A HN 0.178 nan 8.150 nan 0.000 0.526 253 T N 0.741 115.310 114.554 0.026 0.000 2.770 253 T HA 0.632 4.980 4.350 -0.003 0.000 0.283 253 T C -0.418 174.299 174.700 0.029 0.000 0.988 253 T CA 0.285 62.403 62.100 0.030 0.000 0.957 253 T CB 0.701 69.593 68.868 0.040 0.000 0.930 253 T HN 0.304 nan 8.240 nan 0.000 0.443 254 T N 1.370 115.938 114.554 0.024 0.000 2.792 254 T HA 0.647 4.996 4.350 -0.003 0.000 0.303 254 T C 0.876 175.586 174.700 0.016 0.000 1.310 254 T CA -0.208 61.908 62.100 0.027 0.000 1.007 254 T CB 0.964 69.848 68.868 0.027 0.000 1.335 254 T HN 1.414 nan 8.240 nan 0.000 0.504 255 G N 0.557 109.369 108.800 0.020 0.000 2.155 255 G HA2 -0.181 3.778 3.960 -0.003 0.000 0.257 255 G HA3 -0.181 3.778 3.960 -0.003 0.000 0.257 255 G C -0.276 174.619 174.900 -0.008 0.000 0.983 255 G CA 0.570 45.670 45.100 -0.000 0.000 0.676 255 G HN 0.901 nan 8.290 nan 0.000 0.528 256 D N -0.707 119.692 120.400 -0.003 0.000 2.467 256 D HA 0.758 5.396 4.640 -0.003 0.000 0.245 256 D C 0.109 176.378 176.300 -0.053 0.000 1.038 256 D CA -0.529 53.464 54.000 -0.011 0.000 1.038 256 D CB 1.428 42.235 40.800 0.011 0.000 1.278 256 D HN 0.140 nan 8.370 nan 0.000 0.564 257 I N 1.712 122.240 120.570 -0.069 0.000 2.478 257 I HA 0.279 4.447 4.170 -0.003 0.000 0.287 257 I C -0.586 175.387 176.117 -0.241 0.000 1.042 257 I CA -0.671 60.494 61.300 -0.224 0.000 1.067 257 I CB 1.968 39.760 38.000 -0.347 0.000 1.233 257 I HN 0.112 nan 8.210 nan 0.000 0.431 258 I N 6.227 126.630 120.570 -0.278 0.000 2.321 258 I HA 0.247 4.416 4.170 -0.003 0.000 0.291 258 I C -0.690 175.235 176.117 -0.320 0.000 0.998 258 I CA -0.670 60.543 61.300 -0.145 0.000 1.227 258 I CB 0.738 38.720 38.000 -0.030 0.000 1.368 258 I HN 0.413 nan 8.210 nan 0.000 0.466 259 Y N 4.415 124.660 120.300 -0.093 0.000 2.452 259 Y HA 0.423 4.970 4.550 -0.005 0.000 0.348 259 Y C 0.859 176.749 175.900 -0.016 0.000 0.985 259 Y CA -0.638 57.371 58.100 -0.151 0.000 1.214 259 Y CB 0.958 39.178 38.460 -0.400 0.000 1.136 259 Y HN 0.645 nan 8.280 nan 0.000 0.523 260 A N 3.266 126.134 122.820 0.080 0.000 3.079 260 A HA 0.314 4.632 4.320 -0.003 0.000 0.315 260 A C 0.106 177.741 177.584 0.085 0.000 1.334 260 A CA -0.455 51.679 52.037 0.162 0.000 1.048 260 A CB -0.536 18.568 19.000 0.172 0.000 1.156 260 A HN 0.764 nan 8.150 nan 0.000 0.523 261 D N 0.096 120.510 120.400 0.023 0.000 2.594 261 D HA 0.192 4.830 4.640 -0.003 0.000 0.256 261 D C 0.896 177.177 176.300 -0.031 0.000 1.393 261 D CA 0.460 54.247 54.000 -0.355 0.000 0.797 261 D CB -0.455 40.309 40.800 -0.059 0.000 1.110 261 D HN 0.958 nan 8.370 nan 0.000 0.495 262 G N 0.548 109.544 108.800 0.328 0.000 2.166 262 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.260 262 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.260 262 G C 1.284 176.297 174.900 0.188 0.000 0.986 262 G CA 0.688 46.016 45.100 0.380 0.000 0.683 262 G HN 1.440 nan 8.290 nan 0.000 0.527 263 G N -1.061 107.825 108.800 0.143 0.000 2.162 263 G HA2 0.058 4.017 3.960 -0.003 0.000 0.260 263 G HA3 0.058 4.017 3.960 -0.003 0.000 0.260 263 G C 1.834 176.690 174.900 -0.074 0.000 0.976 263 G CA 1.363 46.491 45.100 0.046 0.000 0.655 263 G HN 2.117 nan 8.290 nan 0.000 0.533 264 A N 0.749 123.521 122.820 -0.081 0.000 1.896 264 A HA -0.189 4.129 4.320 -0.003 0.000 0.220 264 A C 1.893 179.245 177.584 -0.388 0.000 1.206 264 A CA 2.704 54.549 52.037 -0.320 0.000 0.647 264 A CB -1.066 17.540 19.000 -0.657 0.000 0.828 264 A HN 1.886 nan 8.150 nan 0.000 0.455 265 H N -1.042 117.787 119.070 -0.401 0.000 2.543 265 H HA -0.011 4.528 4.556 -0.027 0.000 0.286 265 H C 1.523 176.644 175.328 -0.345 0.000 1.037 265 H CA 1.789 57.597 56.048 -0.400 0.000 1.250 265 H CB -0.514 28.993 29.762 -0.425 0.000 1.373 265 H HN 0.489 nan 8.280 nan 0.000 0.580 266 T N -2.794 111.311 114.554 -0.748 0.000 3.069 266 T HA 0.130 4.478 4.350 -0.003 0.000 0.252 266 T C 0.372 174.858 174.700 -0.357 0.000 1.053 266 T CA -0.552 61.164 62.100 -0.640 0.000 0.964 266 T CB 0.248 68.769 68.868 -0.579 0.000 1.005 266 T HN 0.249 nan 8.240 nan 0.000 0.532 267 Q N 0.313 119.929 119.800 -0.307 0.000 2.356 267 Q HA 0.470 4.809 4.340 -0.003 0.000 0.270 267 Q C 0.609 176.478 176.000 -0.218 0.000 1.058 267 Q CA -0.576 55.094 55.803 -0.221 0.000 0.802 267 Q CB 2.685 31.313 28.738 -0.184 0.000 1.303 267 Q HN 0.159 nan 8.270 nan 0.000 0.444 268 L N 0.972 122.092 121.223 -0.172 0.000 2.072 268 L HA 0.075 4.414 4.340 -0.003 0.000 0.205 268 L C 0.663 177.442 176.870 -0.152 0.000 1.079 268 L CA 1.225 55.971 54.840 -0.157 0.000 0.752 268 L CB 0.343 42.330 42.059 -0.121 0.000 0.906 268 L HN 0.416 nan 8.230 nan 0.000 0.436 269 L N 0.000 121.145 121.223 -0.129 0.000 2.949 269 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 269 L CA 0.000 54.776 54.840 -0.106 0.000 0.813 269 L CB 0.000 42.011 42.059 -0.080 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502